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 238.8
[M+Na]+ 564.32302 242.7
[M-H]- 540.32652 240.5
[M+NH4]+ 559.36762 243.8
[M+K]+ 580.29696 233.6
[M+H-H2O]+ 524.33106 228.5
[M+HCOO]- 586.33200 249.9
[M+CH3COO]- 600.34765 249.7
[M+Na-2H]- 562.30847 235.2
[M]+ 541.33325 248.1
[M]- 541.33435 248.1
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