CID 508736

2-thiophenepropanamide, .alpha.-[(4-chlorobenzoyl)amino]-n-[(3r)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]-, (.alpha.s)-

Structural Information

Molecular Formula
C25H25Cl2N3O2S
SMILES
C1CN(C[C@@H]1NC(=O)[C@H](CC2=CC=CS2)NC(=O)C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H25Cl2N3O2S/c26-19-7-3-17(4-8-19)15-30-12-11-21(16-30)28-25(32)23(14-22-2-1-13-33-22)29-24(31)18-5-9-20(27)10-6-18/h1-10,13,21,23H,11-12,14-16H2,(H,28,32)(H,29,31)/t21-,23+/m1/s1
InChIKey
ZAVVJKHLOHKGSW-GGAORHGYSA-N
Compound name
4-chloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.10446 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.11174 220.1
[M+Na]+ 524.09368 224.2
[M-H]- 500.09718 230.8
[M+NH4]+ 519.13828 229.9
[M+K]+ 540.06762 216.8
[M+H-H2O]+ 484.10172 212.0
[M+HCOO]- 546.10266 226.5
[M+CH3COO]- 560.11831 226.8
[M+Na-2H]- 522.07913 213.0
[M]+ 501.10391 223.3
[M]- 501.10501 223.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.