CID 161698

Einecs 250-479-7

Structural Information

Molecular Formula
C31H46N2O6S2
SMILES
CCCCCCCCCCCCCCCCCOS(=O)(=O)C1=NC2=CC=CC=C2N1CC3=CC=CC=C3S(=O)(=O)O
InChI
InChI=1S/C31H46N2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-39-41(37,38)31-32-28-22-17-18-23-29(28)33(31)26-27-21-16-19-24-30(27)40(34,35)36/h16-19,21-24H,2-15,20,25-26H2,1H3,(H,34,35,36)
InChIKey
MWDHPJWYYJBHIR-UHFFFAOYSA-N
Compound name
2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

606.2797 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28698 250.0
[M+Na]+ 629.26892 253.4
[M-H]- 605.27242 251.4
[M+NH4]+ 624.31352 252.5
[M+K]+ 645.24286 245.4
[M+H-H2O]+ 589.27696 240.8
[M+HCOO]- 651.27790 255.2
[M+CH3COO]- 665.29355 252.2
[M+Na-2H]- 627.25437 248.9
[M]+ 606.27915 263.1
[M]- 606.28025 263.1
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

No patent data available for this compound.