CID 503071

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-1-(quinoline-2-carbonyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C36H40N4O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C36H40N4O4S/c1-36(2,3)39-33(42)26-15-8-10-18-32(26)45-23-31(41)29(22-24-12-5-4-6-13-24)38-34(43)30-17-11-21-40(30)35(44)28-20-19-25-14-7-9-16-27(25)37-28/h4-10,12-16,18-20,29-31,41H,11,17,21-23H2,1-3H3,(H,38,43)(H,39,42)/t29-,30-,31-/m0/s1
InChIKey
ZYHJKQAPFNNMCM-CHQNGUEUSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-1-(quinoline-2-carbonyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.27704 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.28432 245.5
[M+Na]+ 647.26626 242.9
[M-H]- 623.26976 252.7
[M+NH4]+ 642.31086 244.5
[M+K]+ 663.24020 238.0
[M+H-H2O]+ 607.27430 234.9
[M+HCOO]- 669.27524 250.4
[M+CH3COO]- 683.29089 264.6
[M+Na-2H]- 645.25171 241.7
[M]+ 624.27649 244.8
[M]- 624.27759 244.8
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.