CID 481369

2-[4-[benzenesulfonyl(isobutyl)amino]-3-hydroxy-butyl]-n-tert-butyl-benzamide

Structural Information

Molecular Formula
C25H36N2O4S
SMILES
CC(C)CN(CC(CCC1=CC=CC=C1C(=O)NC(C)(C)C)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C25H36N2O4S/c1-19(2)17-27(32(30,31)22-12-7-6-8-13-22)18-21(28)16-15-20-11-9-10-14-23(20)24(29)26-25(3,4)5/h6-14,19,21,28H,15-18H2,1-5H3,(H,26,29)
InChIKey
HVFIPQRJTFJLND-UHFFFAOYSA-N
Compound name
2-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.2396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.24688 212.0
[M+Na]+ 483.22882 212.4
[M-H]- 459.23232 216.8
[M+NH4]+ 478.27342 219.5
[M+K]+ 499.20276 209.5
[M+H-H2O]+ 443.23686 203.0
[M+HCOO]- 505.23780 223.5
[M+CH3COO]- 519.25345 238.2
[M+Na-2H]- 481.21427 210.8
[M]+ 460.23905 215.9
[M]- 460.24015 215.9
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.