CID 122361325

1h-benzimidazoledisulfonic acid, 2-heptadecyl-, disodium salt

Structural Information

Molecular Formula
C24H40N2O6S2
SMILES
CCCCCCCCCCCCCCCCCC1=NC2=C(N1S(=O)(=O)O)C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C24H40N2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-24-21(26(23)34(30,31)32)18-17-19-22(24)33(27,28)29/h17-19H,2-16,20H2,1H3,(H,27,28,29)(H,30,31,32)
InChIKey
GLFCYEMMIGPPLC-UHFFFAOYSA-N
Compound name
2-heptadecylbenzimidazole-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

516.2328 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.240076 225.5
[M+Na]+ 539.222018 230.2
[M-H]- 515.225524 223.0
[M+NH4]+ 534.266623 231.5
[M+K]+ 555.195958 222.7
[M+H-H2O]+ 499.230060 218.4
[M+HCOO]- 561.231001 229.9
[M+CH3COO]- 575.246651 234.4
[M+Na-2H]- 537.207466 224.6
[M]+ 516.23225142 237.3
[M]- 516.23334858 237.3
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.