CID 139584554
Aeruginosin da495b
Structural Information
- Molecular Formula
- C24H34ClN3O6
- SMILES
- CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Cl)O
- InChI
- InChI=1S/C24H34ClN3O6/c1-12(2)7-17(27-23(33)21(31)9-13-3-6-20(30)16(25)8-13)24(34)28-18-11-15(29)5-4-14(18)10-19(28)22(26)32/h3,6,8,12,14-15,17-19,21,29-31H,4-5,7,9-11H2,1-2H3,(H2,26,32)(H,27,33)/t14-,15+,17+,18-,19-,21+/m0/s1
- InChIKey
- JEQFQALMOOSYPM-ICVGXQTJSA-N
- Compound name
- (2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 496.22090 | 214.8 |
[M+Na]+ | 518.20284 | 214.5 |
[M-H]- | 494.20634 | 215.3 |
[M+NH4]+ | 513.24744 | 220.8 |
[M+K]+ | 534.17678 | 211.4 |
[M+H-H2O]+ | 478.21088 | 209.1 |
[M+HCOO]- | 540.21182 | 217.6 |
[M+CH3COO]- | 554.22747 | 241.8 |
[M+Na-2H]- | 516.18829 | 204.4 |
[M]+ | 495.21307 | 211.5 |
[M]- | 495.21417 | 211.5 |
Literature stripe
Patent stripe
No patent data available for this compound.