PubChemLite - Retinyl heptanoate (C27H42O2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C

InChI

InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+

InChIKey

QLFIHDFIMGLXEA-XOEOKOMISA-N

Compound name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] heptanoate

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]+	399.32576	204.9
[M+Na]+	421.30770	206.5
[M-H]-	397.31120	205.9
[M+NH4]+	416.35230	218.4
[M+K]+	437.28164	200.6
[M+H-H2O]+	381.31574	198.4
[M+HCOO]-	443.31668	219.1
[M+CH3COO]-	457.33233	226.9
[M+Na-2H]-	419.29315	198.2
[M]+	398.31793	206.7
[M]-	398.31903	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

204.9

[M+Na]+

421.30770

206.5

[M-H]-

397.31120

205.9

[M+NH4]+

416.35230

218.4

[M+K]+

437.28164

200.6

[M+H-H2O]+

381.31574

198.4

[M+HCOO]-

443.31668

219.1

[M+CH3COO]-

457.33233

226.9

[M+Na-2H]-

419.29315

198.2

[M]+

398.31793

206.7

[M]-

398.31903

206.7

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

Retinyl heptanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe