CID 171990302
Microginin 595
Structural Information
- Molecular Formula
- C29H46N4O9
- SMILES
- CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N1CC(C[C@H]1C(=O)N[C@@H](C(C2=CC=C(C=C2)O)O)C(=O)O)C)O)N
- InChI
- InChI=1S/C29H46N4O9/c1-4-5-6-7-8-9-20(30)25(37)27(39)31-22(17(3)34)28(40)33-15-16(2)14-21(33)26(38)32-23(29(41)42)24(36)18-10-12-19(35)13-11-18/h10-13,16-17,20-25,34-37H,4-9,14-15,30H2,1-3H3,(H,31,39)(H,32,38)(H,41,42)/t16?,17?,20?,21-,22?,23-,24?,25?/m0/s1
- InChIKey
- HHRZOPQWSPFFQN-RQPZFLIWSA-N
- Compound name
- (2S)-2-[[(2S)-1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-hydroxy-3-(4-hydroxyphenyl)propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 595.33378 | 235.4 |
[M+Na]+ | 617.31572 | 236.7 |
[M-H]- | 593.31922 | 236.5 |
[M+NH4]+ | 612.36032 | 237.6 |
[M+K]+ | 633.28966 | 233.4 |
[M+H-H2O]+ | 577.32376 | 215.3 |
[M+HCOO]- | 639.32470 | 239.1 |
[M+CH3COO]- | 653.34035 | 262.5 |
[M+Na-2H]- | 615.30117 | 260.4 |
[M]+ | 594.32595 | 262.7 |
[M]- | 594.32705 | 262.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.