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
2
Annotation Hits

0
References

5
Patents

541.3338 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.341076 238.8
[M+Na]+ 564.323018 242.7
[M-H]- 540.326524 240.5
[M+NH4]+ 559.367623 243.8
[M+K]+ 580.296958 233.6
[M+H-H2O]+ 524.331060 228.5
[M+HCOO]- 586.332001 249.9
[M+CH3COO]- 600.347651 249.7
[M+Na-2H]- 562.308466 235.2
[M]+ 541.33325142 248.1
[M]- 541.33434858 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