PubChemLite - 1338-43-8 (C24H44O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O

InChI

InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3

InChIKey

NWGKJDSIEKMTRX-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] octadec-9-enoate

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]+	429.32106	214.2
[M+Na]+	451.30300	213.1
[M-H]-	427.30650	211.2
[M+NH4]+	446.34760	222.3
[M+K]+	467.27694	209.6
[M+H-H2O]+	411.31104	206.9
[M+HCOO]-	473.31198	225.5
[M+CH3COO]-	487.32763	222.8
[M+Na-2H]-	449.28845	206.6
[M]+	428.31323	218.8
[M]-	428.31433	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.32106

214.2

[M+Na]+

451.30300

213.1

[M-H]-

427.30650

211.2

[M+NH4]+

446.34760

222.3

[M+K]+

467.27694

209.6

[M+H-H2O]+

411.31104

206.9

[M+HCOO]-

473.31198

225.5

[M+CH3COO]-

487.32763

222.8

[M+Na-2H]-

449.28845

206.6

[M]+

428.31323

218.8

[M]-

428.31433

218.8

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

1338-43-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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