CID 468393

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(naphthalene-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C36H40N4O5
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=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H40N4O5/c1-36(2,3)40-34(44)28-16-10-9-15-26(28)21-31(41)29(19-23-11-5-4-6-12-23)38-35(45)30(22-32(37)42)39-33(43)27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29-31,41H,19,21-22H2,1-3H3,(H2,37,42)(H,38,45)(H,39,43)(H,40,44)/t29-,30-,31+/m0/s1
InChIKey
QGPPZHWTMZBHGO-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalene-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.29987 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.30715 244.1
[M+Na]+ 631.28909 239.3
[M-H]- 607.29259 249.8
[M+NH4]+ 626.33369 242.9
[M+K]+ 647.26303 237.7
[M+H-H2O]+ 591.29713 233.0
[M+HCOO]- 653.29807 256.5
[M+CH3COO]- 667.31372 272.4
[M+Na-2H]- 629.27454 241.0
[M]+ 608.29932 241.2
[M]- 608.30042 241.2
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.