PubChemLite - 11-cis-retinyl myristate (C34H56O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18-,25-24+,29-20+,30-26+

InChIKey

WIYYXLSPNGTKOH-IIFYKUDISA-N

Compound name

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

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]+	497.43532	235.3
[M+Na]+	519.41726	233.9
[M-H]-	495.42076	234.7
[M+NH4]+	514.46186	244.6
[M+K]+	535.39120	226.3
[M+H-H2O]+	479.42530	227.5
[M+HCOO]-	541.42624	247.0
[M+CH3COO]-	555.44189	247.3
[M+Na-2H]-	517.40271	225.0
[M]+	496.42749	239.6
[M]-	496.42859	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.43532

235.3

[M+Na]+

519.41726

233.9

[M-H]-

495.42076

234.7

[M+NH4]+

514.46186

244.6

[M+K]+

535.39120

226.3

[M+H-H2O]+

479.42530

227.5

[M+HCOO]-

541.42624

247.0

[M+CH3COO]-

555.44189

247.3

[M+Na-2H]-

517.40271

225.0

[M]+

496.42749

239.6

[M]-

496.42859

239.6

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

11-cis-retinyl myristate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe