CID 56296
Fibrostatin c
Structural Information
- Molecular Formula
- C18H19NO8S
- SMILES
- CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C(=O)O
- InChI
- InChI=1S/C18H19NO8S/c1-8(20)19-11(18(24)25)7-28-6-10-13(26-2)4-9-15(17(10)23)12(21)5-14(27-3)16(9)22/h4-5,11,23H,6-7H2,1-3H3,(H,19,20)(H,24,25)/t11-/m0/s1
- InChIKey
- PBMJDDQAEYEYKK-NSHDSACASA-N
- Compound name
- (2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 410.09041 | 187.4 |
[M+Na]+ | 432.07235 | 192.7 |
[M-H]- | 408.07585 | 188.8 |
[M+NH4]+ | 427.11695 | 197.6 |
[M+K]+ | 448.04629 | 190.6 |
[M+H-H2O]+ | 392.08039 | 180.6 |
[M+HCOO]- | 454.08133 | 198.9 |
[M+CH3COO]- | 468.09698 | 224.2 |
[M+Na-2H]- | 430.05780 | 184.9 |
[M]+ | 409.08258 | 194.8 |
[M]- | 409.08368 | 194.8 |