PubChemLite - Retinol oleate (C38H62O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H62O2/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/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+

InChIKey

FXKDHZXYYBPLHI-TUTABMRPSA-N

Compound name

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

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]+	551.48228	252.6
[M+Na]+	573.46422	248.0
[M+NH4]+	568.50882	243.9
[M+K]+	589.43816	245.7
[M-H]-	549.46772	232.8
[M+Na-2H]-	571.44967	250.7
[M]+	550.47445	242.1
[M]-	550.47555	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.48228

252.6

[M+Na]+

573.46422

248.0

[M+NH4]+

568.50882

243.9

[M+K]+

589.43816

245.7

[M-H]-

549.46772

232.8

[M+Na-2H]-

571.44967

250.7

[M]+

550.47445

242.1

[M]-

550.47555

242.1

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

Retinol oleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe