PubChemLite - Retinyl acetate (C22H32O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C

InChI

InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+

InChIKey

QGNJRVVDBSJHIZ-QHLGVNSISA-N

Compound name

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

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]+	329.24751	182.5
[M+Na]+	351.22945	186.3
[M-H]-	327.23295	184.6
[M+NH4]+	346.27405	198.9
[M+K]+	367.20339	181.6
[M+H-H2O]+	311.23749	177.0
[M+HCOO]-	373.23843	198.4
[M+CH3COO]-	387.25408	212.0
[M+Na-2H]-	349.21490	178.5
[M]+	328.23968	182.6
[M]-	328.24078	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.24751

182.5

[M+Na]+

351.22945

186.3

[M-H]-

327.23295

184.6

[M+NH4]+

346.27405

198.9

[M+K]+

367.20339

181.6

[M+H-H2O]+

311.23749

177.0

[M+HCOO]-

373.23843

198.4

[M+CH3COO]-

387.25408

212.0

[M+Na-2H]-

349.21490

178.5

[M]+

328.23968

182.6

[M]-

328.24078

182.6

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

Retinyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe