Gefarnate (C27H44O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C

InChI

InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+

InChIKey

ZPACYDRSPFRDHO-ROBAGEODSA-N

Compound name

[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-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]+	401.34142	211.4
[M+Na]+	423.32336	211.2
[M-H]-	399.32686	208.8
[M+NH4]+	418.36796	216.3
[M+K]+	439.29730	205.7
[M+H-H2O]+	383.33140	204.6
[M+HCOO]-	445.33234	211.3
[M+CH3COO]-	459.34799	229.5
[M+Na-2H]-	421.30881	200.5
[M]+	400.33359	215.1
[M]-	400.33469	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

211.4

[M+Na]+

423.32336

211.2

[M-H]-

399.32686

208.8

[M+NH4]+

418.36796

216.3

[M+K]+

439.29730

205.7

[M+H-H2O]+

383.33140

204.6

[M+HCOO]-

445.33234

211.3

[M+CH3COO]-

459.34799

229.5

[M+Na-2H]-

421.30881

200.5

[M]+

400.33359

215.1

[M]-

400.33469

215.1

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

Gefarnate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe