CID 508737

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

Structural Information

Molecular Formula
C23H26Cl3N3O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H26Cl3N3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(25)20(26)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(24)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKey
VCHXXFLWVVVEOJ-NQIIRXRSSA-N
Compound name
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-chlorophenyl)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

545.071 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.07828 222.3
[M+Na]+ 568.06022 226.7
[M-H]- 544.06372 229.0
[M+NH4]+ 563.10482 229.2
[M+K]+ 584.03416 220.1
[M+H-H2O]+ 528.06826 215.8
[M+HCOO]- 590.06920 221.2
[M+CH3COO]- 604.08485 243.8
[M+Na-2H]- 566.04567 217.1
[M]+ 545.07045 227.6
[M]- 545.07155 227.6
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.