Calculate the molecular mass (average, monoisotopic, and nominal), the elemental composition, and the mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.
Calculations are based on the isotopic composition of the elements. Mass deficiency due to chemical bonding is not taken into account.
- Simple chemical formulas: H2O or CH3COOH
- Specific isotopes: D2O or [30Si]3O2
- Abbreviations of chemical groups: EtOH or PhOH
- Simple arithmetic: (COOH)2 or CuSO4.5H2O
- Relative element weights: O: 0.26, 30Si: 0.74
- Nucleotide sequences: CGCGAATTCGCG or dsrna(CCUU)
- Peptide sequences: MDRGEQGLLK or peptide(CPK)
Formulas are case sensitive and ’+’ denotes the arithmetic operator, not an ion charge.
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