PubChemLite - All-trans-retinyl stearate (C38H64O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H64O2/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/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3/b25-22+,29-28+,33-24+,34-30+

InChIKey

YNGACJMSLZMZOX-FPFNAQAWSA-N

Compound name

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

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]+	553.49794	252.1
[M+Na]+	575.47988	249.0
[M-H]-	551.48338	250.6
[M+NH4]+	570.52448	245.5
[M+K]+	591.45382	240.5
[M+H-H2O]+	535.48792	243.7
[M+HCOO]-	597.48886	252.3
[M+CH3COO]-	611.50451	258.7
[M+Na-2H]-	573.46533	239.8
[M]+	552.49011	257.9
[M]-	552.49121	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.49794

252.1

[M+Na]+

575.47988

249.0

[M-H]-

551.48338

250.6

[M+NH4]+

570.52448

245.5

[M+K]+

591.45382

240.5

[M+H-H2O]+

535.48792

243.7

[M+HCOO]-

597.48886

252.3

[M+CH3COO]-

611.50451

258.7

[M+Na-2H]-

573.46533

239.8

[M]+

552.49011

257.9

[M]-

552.49121

257.9

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

All-trans-retinyl stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe