CID 471209

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[(4-methoxyquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C36H41N5O6
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=CC=CC=C4C(=C3)OC)O
InChI
InChI=1S/C36H41N5O6/c1-36(2,3)41-33(44)24-15-9-8-14-23(24)19-30(42)27(18-22-12-6-5-7-13-22)39-35(46)29(21-32(37)43)40-34(45)28-20-31(47-4)25-16-10-11-17-26(25)38-28/h5-17,20,27,29-30,42H,18-19,21H2,1-4H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t27-,29-,30+/m0/s1
InChIKey
NGMNVYRVAKUZLA-LOAGWBBBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4-methoxyquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.30566 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31294 249.3
[M+Na]+ 662.29488 244.8
[M-H]- 638.29838 254.4
[M+NH4]+ 657.33948 245.7
[M+K]+ 678.26882 244.3
[M+H-H2O]+ 622.30292 237.5
[M+HCOO]- 684.30386 260.7
[M+CH3COO]- 698.31951 278.5
[M+Na-2H]- 660.28033 246.7
[M]+ 639.30511 248.6
[M]- 639.30621 248.6
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.