PubChemLite - 135661-44-8 (C22H37NO7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O

InChI

InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29)/b10-9+

InChIKey

LFZDKQJJMZRWMV-MDZDMXLPSA-N

Compound name

1-[(E)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-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]+	460.23634	211.2
[M+Na]+	482.21828	213.6
[M-H]-	458.22178	209.9
[M+NH4]+	477.26288	220.0
[M+K]+	498.19222	208.8
[M+H-H2O]+	442.22632	204.2
[M+HCOO]-	504.22726	221.3
[M+CH3COO]-	518.24291	227.6
[M+Na-2H]-	480.20373	205.1
[M]+	459.22851	220.2
[M]-	459.22961	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23634

211.2

[M+Na]+

482.21828

213.6

[M-H]-

458.22178

209.9

[M+NH4]+

477.26288

220.0

[M+K]+

498.19222

208.8

[M+H-H2O]+

442.22632

204.2

[M+HCOO]-

504.22726

221.3

[M+CH3COO]-

518.24291

227.6

[M+Na-2H]-

480.20373

205.1

[M]+

459.22851

220.2

[M]-

459.22961

220.2

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

135661-44-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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