PubChemLite - Retinyl palmitate (C36H60O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

InChIKey

VYGQUTWHTHXGQB-FFHKNEKCSA-N

Compound name

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

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]+	525.46663	243.8
[M+Na]+	547.44857	241.5
[M-H]-	523.45207	242.7
[M+NH4]+	542.49317	238.7
[M+K]+	563.42251	233.4
[M+H-H2O]+	507.45661	235.7
[M+HCOO]-	569.45755	246.2
[M+CH3COO]-	583.47320	253.0
[M+Na-2H]-	545.43402	232.5
[M]+	524.45880	248.8
[M]-	524.45990	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.46663

243.8

[M+Na]+

547.44857

241.5

[M-H]-

523.45207

242.7

[M+NH4]+

542.49317

238.7

[M+K]+

563.42251

233.4

[M+H-H2O]+

507.45661

235.7

[M+HCOO]-

569.45755

246.2

[M+CH3COO]-

583.47320

253.0

[M+Na-2H]-

545.43402

232.5

[M]+

524.45880

248.8

[M]-

524.45990

248.8

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

Retinyl palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe