PubChemLite - Refchem:772831 (C37H66O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-/t35-/m0/s1

InChIKey

RSSYCPWLZRHABI-DSZXWZEOSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	591.49828	253.3
[M+Na]+	613.48022	259.5
[M-H]-	589.48372	241.2
[M+NH4]+	608.52482	256.2
[M+K]+	629.45416	260.1
[M+H-H2O]+	573.48826	253.5
[M+HCOO]-	635.48920	257.3
[M+CH3COO]-	649.50485	260.1
[M+Na-2H]-	611.46567	238.0
[M]+	590.49045	252.2
[M]-	590.49155	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.49828

253.3

[M+Na]+

613.48022

259.5

[M-H]-

589.48372

241.2

[M+NH4]+

608.52482

256.2

[M+K]+

629.45416

260.1

[M+H-H2O]+

573.48826

253.5

[M+HCOO]-

635.48920

257.3

[M+CH3COO]-

649.50485

260.1

[M+Na-2H]-

611.46567

238.0

[M]+

590.49045

252.2

[M]-

590.49155

252.2

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

Refchem:772831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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