CID 472441

N-[(1s,2r)-3-[2,1,3-benzoxadiazol-4-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-phenoxy-acetamide

Structural Information

Molecular Formula
C28H32N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)COC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC4=NON=C43
InChI
InChI=1S/C28H32N4O6S/c1-20(2)17-32(39(35,36)26-15-9-14-23-28(26)31-38-30-23)18-25(33)24(16-21-10-5-3-6-11-21)29-27(34)19-37-22-12-7-4-8-13-22/h3-15,20,24-25,33H,16-19H2,1-2H3,(H,29,34)/t24-,25+/m0/s1
InChIKey
XIZJSVGMJJBIHJ-LOSJGSFVSA-N
Compound name
N-[(2S,3R)-4-[2,1,3-benzoxadiazol-4-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-phenoxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2043 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.21158 227.9
[M+Na]+ 575.19352 228.9
[M-H]- 551.19702 235.8
[M+NH4]+ 570.23812 229.4
[M+K]+ 591.16746 227.7
[M+H-H2O]+ 535.20156 217.5
[M+HCOO]- 597.20250 239.4
[M+CH3COO]- 611.21815 251.0
[M+Na-2H]- 573.17897 229.6
[M]+ 552.20375 235.4
[M]- 552.20485 235.4
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.