CID 15953993

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

Structural Information

Molecular Formula
C36H41N5O5
SMILES
CC1=CC2=C(C=C1)N=C(C=C2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H41N5O5/c1-22-14-16-27-25(18-22)15-17-28(38-27)34(45)40-30(21-32(37)43)35(46)39-29(19-23-10-6-5-7-11-23)31(42)20-24-12-8-9-13-26(24)33(44)41-36(2,3)4/h5-18,29-31,42H,19-21H2,1-4H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+/m0/s1
InChIKey
QVSSYULLXHPZHN-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(6-methylquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.3108 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.31808 247.6
[M+Na]+ 646.30002 243.5
[M-H]- 622.30352 252.7
[M+NH4]+ 641.34462 244.8
[M+K]+ 662.27396 242.0
[M+H-H2O]+ 606.30806 236.1
[M+HCOO]- 668.30900 258.9
[M+CH3COO]- 682.32465 276.3
[M+Na-2H]- 644.28547 244.6
[M]+ 623.31025 245.6
[M]- 623.31135 245.6
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.