PubChemLite - All-trans-retinyl linoleate (C38H60O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C

InChI

InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24+,34-30+

InChIKey

XJKITIOIYQCXQR-SCUNHAKFSA-N

Compound name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	549.46663	248.6
[M+Na]+	571.44857	246.3
[M-H]-	547.45207	247.3
[M+NH4]+	566.49317	242.6
[M+K]+	587.42251	236.5
[M+H-H2O]+	531.45661	240.4
[M+HCOO]-	593.45755	250.4
[M+CH3COO]-	607.47320	256.1
[M+Na-2H]-	569.43402	236.5
[M]+	548.45880	252.8
[M]-	548.45990	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.46663

248.6

[M+Na]+

571.44857

246.3

[M-H]-

547.45207

247.3

[M+NH4]+

566.49317

242.6

[M+K]+

587.42251

236.5

[M+H-H2O]+

531.45661

240.4

[M+HCOO]-

593.45755

250.4

[M+CH3COO]-

607.47320

256.1

[M+Na-2H]-

569.43402

236.5

[M]+

548.45880

252.8

[M]-

548.45990

252.8

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

All-trans-retinyl linoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe