CID 178810
Dopa sulfate
Structural Information
- Molecular Formula
- C9H11NO7S
- SMILES
- C1=CC(=C(C=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O)O
- InChI
- InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1
- InChIKey
- SWJDFMNJUOJVPA-LURJTMIESA-N
- Compound name
- (2S)-2-amino-3-(4-hydroxy-3-sulfooxyphenyl)propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 278.03291 | 154.5 |
[M+Na]+ | 300.01485 | 160.5 |
[M-H]- | 276.01835 | 153.7 |
[M+NH4]+ | 295.05945 | 167.7 |
[M+K]+ | 315.98879 | 158.2 |
[M+H-H2O]+ | 260.02289 | 148.6 |
[M+HCOO]- | 322.02383 | 167.7 |
[M+CH3COO]- | 336.03948 | 189.7 |
[M+Na-2H]- | 298.00030 | 155.7 |
[M]+ | 277.02508 | 155.9 |
[M]- | 277.02618 | 155.9 |