CID 134177894
Chembl4645487
Structural Information
- Molecular Formula
- C27H29N3O4
- SMILES
- CC1=C(C=CC=C1NC(=O)C2=CC(=CN(C2=O)C)CN3CCCC[C@H]3C(=O)O)C4=CC=CC=C4
- InChI
- InChI=1S/C27H29N3O4/c1-18-21(20-9-4-3-5-10-20)11-8-12-23(18)28-25(31)22-15-19(16-29(2)26(22)32)17-30-14-7-6-13-24(30)27(33)34/h3-5,8-12,15-16,24H,6-7,13-14,17H2,1-2H3,(H,28,31)(H,33,34)/t24-/m0/s1
- InChIKey
- DNPQQJGPLXEEDA-DEOSSOPVSA-N
- Compound name
- (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxopyridin-3-yl]methyl]piperidine-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 460.22310 | 213.0 |
[M+Na]+ | 482.20504 | 216.8 |
[M-H]- | 458.20854 | 221.0 |
[M+NH4]+ | 477.24964 | 216.6 |
[M+K]+ | 498.17898 | 210.7 |
[M+H-H2O]+ | 442.21308 | 200.2 |
[M+HCOO]- | 504.21402 | 226.8 |
[M+CH3COO]- | 518.22967 | 236.8 |
[M+Na-2H]- | 480.19049 | 210.0 |
[M]+ | 459.21527 | 209.8 |
[M]- | 459.21637 | 209.8 |