CID 468389

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

Structural Information

Molecular Formula
C37H42N4O6
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)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C37H42N4O6/c1-37(2,3)41-35(45)28-18-10-8-15-26(28)21-31(42)29(20-24-12-5-4-6-13-24)40-36(46)30(22-33(38)43)39-34(44)23-47-32-19-11-16-25-14-7-9-17-27(25)32/h4-19,29-31,42H,20-23H2,1-3H3,(H2,38,43)(H,39,44)(H,40,46)(H,41,45)/t29-,30-,31+/m0/s1
InChIKey
CCNCRIKLKOUKHO-RWSKJCERSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3104 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.31768 249.9
[M+Na]+ 661.29962 244.2
[M-H]- 637.30312 255.4
[M+NH4]+ 656.34422 247.3
[M+K]+ 677.27356 243.6
[M+H-H2O]+ 621.30766 238.4
[M+HCOO]- 683.30860 262.1
[M+CH3COO]- 697.32425 277.3
[M+Na-2H]- 659.28507 246.8
[M]+ 638.30985 248.5
[M]- 638.31095 248.5
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.