PubChemLite - Retinyl retinoate (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C

InChI

InChI=1S/C40H56O2/c1-30(21-23-36-34(5)19-13-26-39(36,7)8)15-11-17-32(3)25-28-42-38(41)29-33(4)18-12-16-31(2)22-24-37-35(6)20-14-27-40(37,9)10/h11-12,15-18,21-25,29H,13-14,19-20,26-28H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,30-15+,31-16+,32-25+,33-29+

InChIKey

QNCTWCFXYGJGKU-CHOOPKNISA-N

Compound name

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

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]+	569.43532	241.5
[M+Na]+	591.41726	240.6
[M-H]-	567.42076	244.0
[M+NH4]+	586.46186	249.7
[M+K]+	607.39120	231.4
[M+H-H2O]+	551.42530	234.8
[M+HCOO]-	613.42624	248.7
[M+CH3COO]-	627.44189	259.4
[M+Na-2H]-	589.40271	227.6
[M]+	568.42749	239.3
[M]-	568.42859	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

241.5

[M+Na]+

591.41726

240.6

[M-H]-

567.42076

244.0

[M+NH4]+

586.46186

249.7

[M+K]+

607.39120

231.4

[M+H-H2O]+

551.42530

234.8

[M+HCOO]-

613.42624

248.7

[M+CH3COO]-

627.44189

259.4

[M+Na-2H]-

589.40271

227.6

[M]+

568.42749

239.3

[M]-

568.42859

239.3

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

Retinyl retinoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe