CID 490008
Chembl93961
Structural Information
- Molecular Formula
- C31H40ClN3O3
- SMILES
- COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5Cl
- InChI
- InChI=1S/C31H40ClN3O3/c1-38-31(37)35(19-23-9-5-6-10-23)26-15-17-33(18-16-26)20-25-21-34(22-28(25)24-11-3-2-4-12-24)30(36)27-13-7-8-14-29(27)32/h2-4,7-8,11-14,23,25-26,28H,5-6,9-10,15-22H2,1H3/t25-,28+/m0/s1
- InChIKey
- AYBYDZGKZJGCDX-LBNVMWSVSA-N
- Compound name
- methyl N-[1-[[(3S,4S)-1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-(cyclopentylmethyl)carbamate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 538.28308 | 233.6 |
[M+Na]+ | 560.26502 | 232.0 |
[M-H]- | 536.26852 | 245.3 |
[M+NH4]+ | 555.30962 | 238.9 |
[M+K]+ | 576.23896 | 226.4 |
[M+H-H2O]+ | 520.27306 | 221.1 |
[M+HCOO]- | 582.27400 | 240.6 |
[M+CH3COO]- | 596.28965 | 237.5 |
[M+Na-2H]- | 558.25047 | 221.6 |
[M]+ | 537.27525 | 229.2 |
[M]- | 537.27635 | 229.2 |
Literature stripe
Patent stripe
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