CID 168223

24939-64-8

Structural Information

Molecular Formula
C40H53N3O5S
SMILES
CCCCCCCCCCCCCCCCCCN1C2=C(C=C(C=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)NC(=O)CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C40H53N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-43-37-28-27-35(49(46,47)48)30-36(37)42-40(43)33-23-25-34(26-24-33)41-39(45)31-38(44)32-21-18-17-19-22-32/h17-19,21-28,30H,2-16,20,29,31H2,1H3,(H,41,45)(H,46,47,48)
InChIKey
ZCDJHOQJPIXSCQ-UHFFFAOYSA-N
Compound name
1-octadecyl-2-[4-[(3-oxo-3-phenylpropanoyl)amino]phenyl]benzimidazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

687.3706 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37788 272.7
[M+Na]+ 710.35982 281.9
[M+NH4]+ 705.40442 274.2
[M+K]+ 726.33376 273.0
[M-H]- 686.36332 275.2
[M+Na-2H]- 708.34527 276.4
[M]+ 687.37005 274.9
[M]- 687.37115 274.9
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