CID 471191

(4s)-5-[[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]amino]-5-oxo-4-(quinoline-2-carbonylamino)pentanoic acid

Structural Information

Molecular Formula
C36H40N4O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H40N4O6/c1-36(2,3)40-33(44)26-15-9-7-14-25(26)22-31(41)30(21-23-11-5-4-6-12-23)39-35(46)29(19-20-32(42)43)38-34(45)28-18-17-24-13-8-10-16-27(24)37-28/h4-18,29-31,41H,19-22H2,1-3H3,(H,38,45)(H,39,46)(H,40,44)(H,42,43)/t29-,30-,31+/m0/s1
InChIKey
FEJGPJWBDPHSDA-RWSKJCERSA-N
Compound name
(4S)-5-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-5-oxo-4-(quinoline-2-carbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30208 245.3
[M+Na]+ 647.28402 240.4
[M-H]- 623.28752 249.2
[M+NH4]+ 642.32862 241.8
[M+K]+ 663.25796 238.7
[M+H-H2O]+ 607.29206 233.8
[M+HCOO]- 669.29300 254.8
[M+CH3COO]- 683.30865 270.2
[M+Na-2H]- 645.26947 243.1
[M]+ 624.29425 244.0
[M]- 624.29535 244.0
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.