PubChemLite - Bombykol linolenate (C34H58O2)

Structural Information

Molecular Formula

SMILES

CCC/C=C\C=C\CCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C34H58O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7-8,10-14,17,19H,3-4,6,9,15-16,18,20-33H2,1-2H3/b7-5-,10-8-,13-11-,14-12+,19-17-

InChIKey

LHKUGDSAONBNDE-CXHXJJQHSA-N

Compound name

[(10E,12Z)-hexadeca-10,12-dienyl] (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]+	499.45098	236.3
[M+Na]+	521.43292	245.0
[M-H]-	497.43642	221.4
[M+NH4]+	516.47752	236.4
[M+K]+	537.40686	243.1
[M+H-H2O]+	481.44096	236.3
[M+HCOO]-	543.44190	248.4
[M+CH3COO]-	557.45755	246.3
[M+Na-2H]-	519.41837	223.4
[M]+	498.44315	236.3
[M]-	498.44425	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.45098

236.3

[M+Na]+

521.43292

245.0

[M-H]-

497.43642

221.4

[M+NH4]+

516.47752

236.4

[M+K]+

537.40686

243.1

[M+H-H2O]+

481.44096

236.3

[M+HCOO]-

543.44190

248.4

[M+CH3COO]-

557.45755

246.3

[M+Na-2H]-

519.41837

223.4

[M]+

498.44315

236.3

[M]-

498.44425

236.3

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

Bombykol linolenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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