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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.2758 Da
Monoisotopic Mass

6.1
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.