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

68
Patents

516.2328 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.24008 225.5
[M+Na]+ 539.22202 230.2
[M-H]- 515.22552 223.0
[M+NH4]+ 534.26662 231.5
[M+K]+ 555.19596 222.7
[M+H-H2O]+ 499.23006 218.4
[M+HCOO]- 561.23100 229.9
[M+CH3COO]- 575.24665 234.4
[M+Na-2H]- 537.20747 224.6
[M]+ 516.23225 237.3
[M]- 516.23335 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.