CID 472431

(2s)-n-[(1s,2r)-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C34H38FN5O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C34H38FN5O6S/c1-22(2)20-40(47(45,46)26-15-13-25(35)14-16-26)21-31(41)29(18-23-8-4-3-5-9-23)38-34(44)30(19-32(36)42)39-33(43)28-17-12-24-10-6-7-11-27(24)37-28/h3-17,22,29-31,41H,18-21H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t29-,30-,31+/m0/s1
InChIKey
GONXKUQXDXQLTL-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.2527 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.25998 246.8
[M+Na]+ 686.24192 242.1
[M-H]- 662.24542 250.9
[M+NH4]+ 681.28652 242.8
[M+K]+ 702.21586 240.9
[M+H-H2O]+ 646.24996 234.8
[M+HCOO]- 708.25090 253.6
[M+CH3COO]- 722.26655 280.1
[M+Na-2H]- 684.22737 245.6
[M]+ 663.25215 247.2
[M]- 663.25325 247.2
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.