CID 468383

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(1,1-dimethylpropylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C36H41N5O5
SMILES
CCC(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)O
InChI
InChI=1S/C36H41N5O5/c1-4-36(2,3)41-33(44)26-16-10-8-15-25(26)21-31(42)29(20-23-12-6-5-7-13-23)39-35(46)30(22-32(37)43)40-34(45)28-19-18-24-14-9-11-17-27(24)38-28/h5-19,29-31,42H,4,20-22H2,1-3H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+/m0/s1
InChIKey
VWMCCPKTQBOUEH-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.3108 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.31808 245.7
[M+Na]+ 646.30002 240.6
[M-H]- 622.30352 250.3
[M+NH4]+ 641.34462 242.5
[M+K]+ 662.27396 238.9
[M+H-H2O]+ 606.30806 233.9
[M+HCOO]- 668.30900 256.9
[M+CH3COO]- 682.32465 275.4
[M+Na-2H]- 644.28547 243.5
[M]+ 623.31025 243.3
[M]- 623.31135 243.3
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.