PubChemLite - 72333-18-7 (C25H49N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CC(CS(=O)(=O)O)O

InChI

InChI=1S/C25H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-26-18-19-27(25,20-21-28)22-24(29)23-33(30,31)32/h9-10,24,28-29H,2-8,11-23H2,1H3/p+1/b10-9+

InChIKey

POQLNQCVRMATQD-MDZDMXLPSA-O

Compound name

3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-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]+	490.34348	220.1
[M+Na]+	512.32542	219.8
[M-H]-	488.32892	214.3
[M+NH4]+	507.37002	226.8
[M+K]+	528.29936	207.7
[M+H-H2O]+	472.33346	215.6
[M+HCOO]-	534.33440	225.1
[M+CH3COO]-	548.35005	221.8
[M+Na-2H]-	510.31087	218.0
[M]+	489.33565	225.0
[M]-	489.33675	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.34348

220.1

[M+Na]+

512.32542

219.8

[M-H]-

488.32892

214.3

[M+NH4]+

507.37002

226.8

[M+K]+

528.29936

207.7

[M+H-H2O]+

472.33346

215.6

[M+HCOO]-

534.33440

225.1

[M+CH3COO]-

548.35005

221.8

[M+Na-2H]-

510.31087

218.0

[M]+

489.33565

225.0

[M]-

489.33675

225.0

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

72333-18-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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