CID 37386

Besunide

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)CC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O4S/c1-2-3-9-20-16-11-14(18(21)22)12-17(25(19,23)24)15(16)10-13-7-5-4-6-8-13/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,21,22)(H2,19,23,24)
InChIKey
VCPBYLUDWGYFIQ-UHFFFAOYSA-N
Compound name
4-benzyl-3-(butylamino)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

205
Patents

362.13004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.137316 183.8
[M+Na]+ 385.119258 189.2
[M-H]- 361.122764 188.3
[M+NH4]+ 380.163863 194.9
[M+K]+ 401.093198 183.8
[M+H-H2O]+ 345.127300 175.5
[M+HCOO]- 407.128241 200.0
[M+CH3COO]- 421.143891 215.8
[M+Na-2H]- 383.104706 184.7
[M]+ 362.12949142 185.6
[M]- 362.13058858 185.6
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

patents stripe