CID 469355

Chembl368994

Structural Information

Molecular Formula
C35H40N4O7S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H40N4O7S/c1-35(2,3)38-33(42)27-15-9-10-16-31(27)46-22-30(40)28(19-23-11-5-4-6-12-23)37-34(43)29(21-32(36)41)39-47(44,45)26-18-17-24-13-7-8-14-25(24)20-26/h4-18,20,28-30,39-40H,19,21-22H2,1-3H3,(H2,36,41)(H,37,43)(H,38,42)/t28-,29-,30-/m0/s1
InChIKey
QEPSZZXEZWQEGA-DTXPUJKBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.2618 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.26908 246.8
[M+Na]+ 683.25102 241.7
[M-H]- 659.25452 251.8
[M+NH4]+ 678.29562 243.7
[M+K]+ 699.22496 241.0
[M+H-H2O]+ 643.25906 236.3
[M+HCOO]- 705.26000 254.6
[M+CH3COO]- 719.27565 276.6
[M+Na-2H]- 681.23647 248.6
[M]+ 660.26125 247.9
[M]- 660.26235 247.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.