CID 113154

63217-35-6

Structural Information

Molecular Formula
C31H47N3O3S
SMILES
CCCCCCCCCCCCCCCCCCN1C2=C(C=C(C=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)N
InChI
InChI=1S/C31H47N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-23-22-28(38(35,36)37)25-29(30)33-31(34)26-18-20-27(32)21-19-26/h18-23,25H,2-17,24,32H2,1H3,(H,35,36,37)
InChIKey
JHHVDPLPBJASDF-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-1-octadecylbenzimidazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.3338 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.34108 240.1
[M+Na]+ 564.32302 249.8
[M+NH4]+ 559.36762 243.9
[M+K]+ 580.29696 240.6
[M-H]- 540.32652 241.7
[M+Na-2H]- 562.30847 242.5
[M]+ 541.33325 242.2
[M]- 541.33435 242.2
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

patents stripe