CID 508935

3,4-dichloro-n-[(1s)-1-[[(3r)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide

Structural Information

Molecular Formula
C24H29Cl2N3O4S2
SMILES
CSC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)[C@H](CCS(=O)(=O)C)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H29Cl2N3O4S2/c1-34-19-6-3-16(4-7-19)14-29-11-9-18(15-29)27-24(31)22(10-12-35(2,32)33)28-23(30)17-5-8-20(25)21(26)13-17/h3-8,13,18,22H,9-12,14-15H2,1-2H3,(H,27,31)(H,28,30)/t18-,22+/m1/s1
InChIKey
YLSNWHUCZYMRGQ-GCJKJVERSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.09766 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.10494 225.7
[M+Na]+ 580.08688 229.3
[M-H]- 556.09038 232.8
[M+NH4]+ 575.13148 232.2
[M+K]+ 596.06082 222.0
[M+H-H2O]+ 540.09492 219.4
[M+HCOO]- 602.09586 224.3
[M+CH3COO]- 616.11151 246.4
[M+Na-2H]- 578.07233 221.1
[M]+ 557.09711 231.7
[M]- 557.09821 231.7
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.