CID 471494
Chembl118234
Structural Information
- Molecular Formula
- C37H53N7O4S
- SMILES
- CC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CC=CC=C3)O)NC(=O)N(C)CC4=CN=CS4
- InChI
- InChI=1S/C37H53N7O4S/c1-26(2)33(40-36(48)42(6)22-29-20-38-25-49-29)35(47)39-30(19-27-13-9-7-10-14-27)32(45)24-44-18-17-43(21-28-15-11-8-12-16-28)23-31(44)34(46)41-37(3,4)5/h7-16,20,25-26,30-33,45H,17-19,21-24H2,1-6H3,(H,39,47)(H,40,48)(H,41,46)/t30-,31-,32+,33+/m0/s1
- InChIKey
- JKLYXIPSHADRLM-UYEZAFAQSA-N
- Compound name
- (2S)-4-benzyl-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]piperazine-2-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 692.39528 | 255.3 |
[M+Na]+ | 714.37722 | 247.2 |
[M-H]- | 690.38072 | 261.2 |
[M+NH4]+ | 709.42182 | 249.5 |
[M+K]+ | 730.35116 | 245.9 |
[M+H-H2O]+ | 674.38526 | 244.3 |
[M+HCOO]- | 736.38620 | 258.8 |
[M+CH3COO]- | 750.40185 | 284.9 |
[M+Na-2H]- | 712.36267 | 249.4 |
[M]+ | 691.38745 | 254.1 |
[M]- | 691.38855 | 254.1 |
Literature stripe
Patent stripe
No patent data available for this compound.