4-oxoretinoic acid (C20H26O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

InChIKey

GGCUJPCCTQNTJF-FRCNGJHJSA-N

Compound name

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

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]+	315.19548	173.8
[M+Na]+	337.17742	179.1
[M-H]-	313.18092	175.2
[M+NH4]+	332.22202	190.2
[M+K]+	353.15136	174.1
[M+H-H2O]+	297.18546	169.3
[M+HCOO]-	359.18640	189.3
[M+CH3COO]-	373.20205	206.8
[M+Na-2H]-	335.16287	170.1
[M]+	314.18765	172.6
[M]-	314.18875	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.19548

173.8

[M+Na]+

337.17742

179.1

[M-H]-

313.18092

175.2

[M+NH4]+

332.22202

190.2

[M+K]+

353.15136

174.1

[M+H-H2O]+

297.18546

169.3

[M+HCOO]-

359.18640

189.3

[M+CH3COO]-

373.20205

206.8

[M+Na-2H]-

335.16287

170.1

[M]+

314.18765

172.6

[M]-

314.18875

172.6

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

4-oxoretinoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe