CID 508888

3-(benzenesulfonyl)-n-[2-[[(3r)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C28H31N3O4S
SMILES
CC1=CC(=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC=C3)S(=O)(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C28H31N3O4S/c1-20-11-12-23(21(2)15-20)18-31-14-13-24(19-31)30-27(32)17-29-28(33)22-7-6-10-26(16-22)36(34,35)25-8-4-3-5-9-25/h3-12,15-16,24H,13-14,17-19H2,1-2H3,(H,29,33)(H,30,32)/t24-/m1/s1
InChIKey
PWMNILFFAIVLGY-XMMPIXPASA-N
Compound name
3-(benzenesulfonyl)-N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.20352 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.21080 222.0
[M+Na]+ 528.19274 224.8
[M-H]- 504.19624 232.6
[M+NH4]+ 523.23734 227.9
[M+K]+ 544.16668 219.0
[M+H-H2O]+ 488.20078 211.7
[M+HCOO]- 550.20172 235.8
[M+CH3COO]- 564.21737 243.3
[M+Na-2H]- 526.17819 219.4
[M]+ 505.20297 222.6
[M]- 505.20407 222.6
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.