CID 471202

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[(6-chloroquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C35H38ClN5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=C(C=C3)C=C(C=C4)Cl)O
InChI
InChI=1S/C35H38ClN5O5/c1-35(2,3)41-32(44)25-12-8-7-11-22(25)19-30(42)28(17-21-9-5-4-6-10-21)39-34(46)29(20-31(37)43)40-33(45)27-15-13-23-18-24(36)14-16-26(23)38-27/h4-16,18,28-30,42H,17,19-20H2,1-3H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t28-,29-,30+/m0/s1
InChIKey
AWVWBLVIYHGAPM-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(6-chloroquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.25616 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26344 248.3
[M+Na]+ 666.24538 245.7
[M-H]- 642.24888 253.8
[M+NH4]+ 661.28998 246.0
[M+K]+ 682.21932 243.0
[M+H-H2O]+ 626.25342 238.0
[M+HCOO]- 688.25436 256.0
[M+CH3COO]- 702.27001 276.5
[M+Na-2H]- 664.23083 245.7
[M]+ 643.25561 249.3
[M]- 643.25671 249.3
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.