PubChemLite - Chembl313213 (C42H69NO6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC1=C(C=C(C2=CC=CC=C21)S(=O)(=O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C42H69NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-40(44)43-42-37-32-30-29-31-36(37)39(50(46,47)48)35-38(42)49-41(45)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35H,3-28,33-34H2,1-2H3,(H,43,44)(H,46,47,48)

InChIKey

PQSSNMNYWBIKIT-UHFFFAOYSA-N

Compound name

4-(hexadecanoylamino)-3-hexadecanoyloxynaphthalene-1-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]+	716.49184	284.4
[M+Na]+	738.47378	271.1
[M-H]-	714.47728	253.9
[M+NH4]+	733.51838	267.2
[M+K]+	754.44772	271.1
[M+H-H2O]+	698.48182	272.9
[M+HCOO]-	760.48276	276.8
[M+CH3COO]-	774.49841	284.0
[M+Na-2H]-	736.45923	275.7
[M]+	715.48401	264.6
[M]-	715.48511	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.49184

284.4

[M+Na]+

738.47378

271.1

[M-H]-

714.47728

253.9

[M+NH4]+

733.51838

267.2

[M+K]+

754.44772

271.1

[M+H-H2O]+

698.48182

272.9

[M+HCOO]-

760.48276

276.8

[M+CH3COO]-

774.49841

284.0

[M+Na-2H]-

736.45923

275.7

[M]+

715.48401

264.6

[M]-

715.48511

264.6

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

Chembl313213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe