CID 508936

(2s)-n-[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide

Structural Information

Molecular Formula
C23H28Cl2N4O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C23H28Cl2N4O4S/c1-34(32,33)12-10-21(28-23(31)27-17-5-3-2-4-6-17)22(30)26-18-9-11-29(15-18)14-16-7-8-19(24)20(25)13-16/h2-8,13,18,21H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t18-,21+/m1/s1
InChIKey
GUEHLBQKDZPEDK-NQIIRXRSSA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.12085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.12813 221.0
[M+Na]+ 549.11007 223.8
[M-H]- 525.11357 228.3
[M+NH4]+ 544.15467 227.8
[M+K]+ 565.08401 217.6
[M+H-H2O]+ 509.11811 213.4
[M+HCOO]- 571.11905 226.0
[M+CH3COO]- 585.13470 243.6
[M+Na-2H]- 547.09552 218.2
[M]+ 526.12030 224.8
[M]- 526.12140 224.8
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.