CID 488072

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

Structural Information

Molecular Formula
C35H40N4O6S
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)NS(=O)(=O)C3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H40N4O6S/c1-35(2,3)38-33(42)27-18-10-8-15-25(27)21-30(40)28(20-23-12-5-4-6-13-23)37-34(43)29(22-32(36)41)39-46(44,45)31-19-11-16-24-14-7-9-17-26(24)31/h4-19,28-30,39-40H,20-22H2,1-3H3,(H2,36,41)(H,37,43)(H,38,42)/t28-,29-,30+/m0/s1
InChIKey
KXGLEDXASLRKRE-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalen-1-ylsulfonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.26685 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.27413 245.0
[M+Na]+ 667.25607 240.3
[M-H]- 643.25957 250.0
[M+NH4]+ 662.30067 242.6
[M+K]+ 683.23001 238.5
[M+H-H2O]+ 627.26411 234.6
[M+HCOO]- 689.26505 252.5
[M+CH3COO]- 703.28070 274.4
[M+Na-2H]- 665.24152 246.2
[M]+ 644.26630 244.7
[M]- 644.26740 244.7
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.