CID 508827

3-(benzenesulfinyl)-n-[2-[[(3r)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C26H26ClN3O3S
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)S(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H26ClN3O3S/c27-21-11-9-19(10-12-21)17-30-14-13-22(18-30)29-25(31)16-28-26(32)20-5-4-8-24(15-20)34(33)23-6-2-1-3-7-23/h1-12,15,22H,13-14,16-18H2,(H,28,32)(H,29,31)/t22-,34?/m1/s1
InChIKey
CDLBTWXSLSVCEG-PVFJFFHYSA-N
Compound name
3-(benzenesulfinyl)-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.13834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.14562 216.8
[M+Na]+ 518.12756 220.0
[M-H]- 494.13106 227.3
[M+NH4]+ 513.17216 223.9
[M+K]+ 534.10150 212.9
[M+H-H2O]+ 478.13560 207.0
[M+HCOO]- 540.13654 227.1
[M+CH3COO]- 554.15219 223.3
[M+Na-2H]- 516.11301 213.0
[M]+ 495.13779 218.3
[M]- 495.13889 218.3
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.