CID 508955

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

Structural Information

Molecular Formula
C23H29ClN4O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)Cl)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C23H29ClN4O4S/c1-33(31,32)14-12-21(27-23(30)26-19-5-3-2-4-6-19)22(29)25-20-11-13-28(16-20)15-17-7-9-18(24)10-8-17/h2-10,20-21H,11-16H2,1H3,(H,25,29)(H2,26,27,30)/t20-,21+/m1/s1
InChIKey
KDPKEAPRKRLWOZ-RTWAWAEBSA-N
Compound name
(2S)-N-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1598 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.16708 214.9
[M+Na]+ 515.14902 216.6
[M-H]- 491.15252 222.3
[M+NH4]+ 510.19362 222.1
[M+K]+ 531.12296 211.1
[M+H-H2O]+ 475.15706 206.3
[M+HCOO]- 537.15800 224.8
[M+CH3COO]- 551.17365 238.9
[M+Na-2H]- 513.13447 213.4
[M]+ 492.15925 216.9
[M]- 492.16035 216.9
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.