CID 471190

(3s)-4-[[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]amino]-4-oxo-3-(quinoline-2-carbonylamino)butanoic acid

Structural Information

Molecular Formula
C35H38N4O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H38N4O6/c1-35(2,3)39-32(43)25-15-9-7-14-24(25)20-30(40)28(19-22-11-5-4-6-12-22)37-34(45)29(21-31(41)42)38-33(44)27-18-17-23-13-8-10-16-26(23)36-27/h4-18,28-30,40H,19-21H2,1-3H3,(H,37,45)(H,38,44)(H,39,43)(H,41,42)/t28-,29-,30+/m0/s1
InChIKey
ROLWRNQLTUPGJR-OIFRRMEBSA-N
Compound name
(3S)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-oxo-3-(quinoline-2-carbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.2791 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28638 241.3
[M+Na]+ 633.26832 236.8
[M-H]- 609.27182 245.4
[M+NH4]+ 628.31292 238.4
[M+K]+ 649.24226 235.3
[M+H-H2O]+ 593.27636 229.9
[M+HCOO]- 655.27730 251.1
[M+CH3COO]- 669.29295 267.5
[M+Na-2H]- 631.25377 239.5
[M]+ 610.27855 239.7
[M]- 610.27965 239.7
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.