CID 176346

Einecs 269-402-3

Structural Information

Molecular Formula
C31H46N2O6S2
SMILES
CCCCCCCCCCCCCCCCCC1=C2C(=CC=C1)N(C(=N2)S(=O)(=O)O)CC3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C31H46N2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-21-18-23-29-30(27)32-31(41(37,38)39)33(29)25-26-19-17-22-28(24-26)40(34,35)36/h17-19,21-24H,2-16,20,25H2,1H3,(H,34,35,36)(H,37,38,39)
InChIKey
SRSPGTIQNRABNV-UHFFFAOYSA-N
Compound name
4-heptadecyl-1-[(3-sulfophenyl)methyl]benzimidazole-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.2797 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28698 249.0
[M+Na]+ 629.26892 252.5
[M-H]- 605.27242 249.3
[M+NH4]+ 624.31352 251.0
[M+K]+ 645.24286 243.8
[M+H-H2O]+ 589.27696 240.3
[M+HCOO]- 651.27790 252.6
[M+CH3COO]- 665.29355 251.4
[M+Na-2H]- 627.25437 247.2
[M]+ 606.27915 260.8
[M]- 606.28025 260.8
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.