CID 508850

3-(benzenesulfonyl)-n-[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]methylamino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C27H28ClN3O4S
SMILES
C1CN(CC1CNC(=O)CNC(=O)C2=CC(=CC=C2)S(=O)(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H28ClN3O4S/c28-23-11-9-20(10-12-23)18-31-14-13-21(19-31)16-29-26(32)17-30-27(33)22-5-4-8-25(15-22)36(34,35)24-6-2-1-3-7-24/h1-12,15,21H,13-14,16-19H2,(H,29,32)(H,30,33)
InChIKey
VLJUTAGUHJQFPK-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-N-[2-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]methylamino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1489 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.15618 224.3
[M+Na]+ 548.13812 227.5
[M-H]- 524.14162 234.8
[M+NH4]+ 543.18272 230.2
[M+K]+ 564.11206 220.6
[M+H-H2O]+ 508.14616 214.6
[M+HCOO]- 570.14710 234.1
[M+CH3COO]- 584.16275 242.4
[M+Na-2H]- 546.12357 222.5
[M]+ 525.14835 226.8
[M]- 525.14945 226.8
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.