PubChemLite - Retinyl dodecanoate (C32H52O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H52O2/c1-7-8-9-10-11-12-13-14-15-21-31(33)34-26-24-28(3)19-16-18-27(2)22-23-30-29(4)20-17-25-32(30,5)6/h16,18-19,22-24H,7-15,17,20-21,25-26H2,1-6H3/b19-16+,23-22+,27-18+,28-24+

InChIKey

ZGISOPBIAXHOTQ-OUGXGHBNSA-N

Compound name

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

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]+	469.40401	226.7
[M+Na]+	491.38595	226.2
[M-H]-	467.38945	226.6
[M+NH4]+	486.43055	237.2
[M+K]+	507.35989	219.1
[M+H-H2O]+	451.39399	219.3
[M+HCOO]-	513.39493	239.1
[M+CH3COO]-	527.41058	241.5
[M+Na-2H]-	489.37140	217.5
[M]+	468.39618	230.4
[M]-	468.39728	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

226.7

[M+Na]+

491.38595

226.2

[M-H]-

467.38945

226.6

[M+NH4]+

486.43055

237.2

[M+K]+

507.35989

219.1

[M+H-H2O]+

451.39399

219.3

[M+HCOO]-

513.39493

239.1

[M+CH3COO]-

527.41058

241.5

[M+Na-2H]-

489.37140

217.5

[M]+

468.39618

230.4

[M]-

468.39728

230.4

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

Retinyl dodecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe