CID 101705082
2-[3-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoylamino]ethanesulfonic acid
Structural Information
- Molecular Formula
- C18H31NO7S
- SMILES
- CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)NCCS(=O)(=O)O)O)O
- InChI
- InChI=1S/C18H31NO7S/c1-2-3-4-5-13(20)6-7-14-15(17(22)12-16(14)21)8-9-18(23)19-10-11-27(24,25)26/h6-7,13-16,20-21H,2-5,8-12H2,1H3,(H,19,23)(H,24,25,26)/b7-6+/t13-,14+,15+,16+/m0/s1
- InChIKey
- OPVIGBXAMWSXCD-BRDXMMLSSA-N
- Compound name
- 2-[3-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoylamino]ethanesulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 406.18941 | 195.3 |
[M+Na]+ | 428.17135 | 196.9 |
[M-H]- | 404.17485 | 193.0 |
[M+NH4]+ | 423.21595 | 205.6 |
[M+K]+ | 444.14529 | 192.5 |
[M+H-H2O]+ | 388.17939 | 189.6 |
[M+HCOO]- | 450.18033 | 204.4 |
[M+CH3COO]- | 464.19598 | 215.9 |
[M+Na-2H]- | 426.15680 | 189.8 |
[M]+ | 405.18158 | 197.8 |
[M]- | 405.18268 | 197.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.