PubChemLite - Hydroxypinacolone retinoate (C26H38O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(=O)C(C)(C)C)/C)/C

InChI

InChI=1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17+

InChIKey

XLPLFRLIWKRQFT-XUJYDZMUSA-N

Compound name

(3,3-dimethyl-2-oxobutyl) (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]+	399.28938	198.1
[M+Na]+	421.27132	200.8
[M-H]-	397.27482	199.8
[M+NH4]+	416.31592	211.7
[M+K]+	437.24526	196.3
[M+H-H2O]+	381.27936	193.1
[M+HCOO]-	443.28030	210.7
[M+CH3COO]-	457.29595	225.5
[M+Na-2H]-	419.25677	192.6
[M]+	398.28155	199.4
[M]-	398.28265	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.28938

198.1

[M+Na]+

421.27132

200.8

[M-H]-

397.27482

199.8

[M+NH4]+

416.31592

211.7

[M+K]+

437.24526

196.3

[M+H-H2O]+

381.27936

193.1

[M+HCOO]-

443.28030

210.7

[M+CH3COO]-

457.29595

225.5

[M+Na-2H]-

419.25677

192.6

[M]+

398.28155

199.4

[M]-

398.28265

199.4

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

Hydroxypinacolone retinoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe