PubChemLite - 24939-64-8 (C40H53N3O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	688.37788	273.2
[M+Na]+	710.35982	272.7
[M-H]-	686.36332	277.2
[M+NH4]+	705.40442	270.8
[M+K]+	726.33376	264.4
[M+H-H2O]+	670.36786	260.8
[M+HCOO]-	732.36880	281.5
[M+CH3COO]-	746.38445	274.9
[M+Na-2H]-	708.34527	267.9
[M]+	687.37005	283.2
[M]-	687.37115	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.37788

273.2

[M+Na]+

710.35982

272.7

[M-H]-

686.36332

277.2

[M+NH4]+

705.40442

270.8

[M+K]+

726.33376

264.4

[M+H-H2O]+

670.36786

260.8

[M+HCOO]-

732.36880

281.5

[M+CH3COO]-

746.38445

274.9

[M+Na-2H]-

708.34527

267.9

[M]+

687.37005

283.2

[M]-

687.37115

283.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

24939-64-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe