PubChemLite - Panaxynol linoleate (C35H54O2)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C/CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC

InChI

InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+

InChIKey

QALUBIVHAOUQRD-XEJKXIQKSA-N

Compound name

[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate

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]+	507.41966	214.9
[M+Na]+	529.40160	218.7
[M-H]-	505.40510	213.2
[M+NH4]+	524.44620	258.9
[M+K]+	545.37554	210.0
[M+H-H2O]+	489.40964	199.3
[M+HCOO]-	551.41058	264.7
[M+CH3COO]-	565.42623	249.9
[M+Na-2H]-	527.38705	207.1
[M]+	506.41183	212.3
[M]-	506.41293	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.41966

214.9

[M+Na]+

529.40160

218.7

[M-H]-

505.40510

213.2

[M+NH4]+

524.44620

258.9

[M+K]+

545.37554

210.0

[M+H-H2O]+

489.40964

199.3

[M+HCOO]-

551.41058

264.7

[M+CH3COO]-

565.42623

249.9

[M+Na-2H]-

527.38705

207.1

[M]+

506.41183

212.3

[M]-

506.41293

212.3

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

Panaxynol linoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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