PubChemLite - (9-cis,13-cis)-12-carboxy retinoic acid (C21H28O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O4/c1-14(8-10-17(20(24)25)16(3)13-19(22)23)9-11-18-15(2)7-6-12-21(18,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,22,23)(H,24,25)/b11-9+,14-8-,16-13-,17-10-

InChIKey

BGOMUHYKLNJWPG-HUWFGQLGSA-N

Compound name

(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic 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]+	345.20604	182.8
[M+Na]+	367.18798	185.8
[M-H]-	343.19148	182.3
[M+NH4]+	362.23258	196.6
[M+K]+	383.16192	181.4
[M+H-H2O]+	327.19602	178.4
[M+HCOO]-	389.19696	194.7
[M+CH3COO]-	403.21261	210.1
[M+Na-2H]-	365.17343	176.4
[M]+	344.19821	179.9
[M]-	344.19931	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

182.8

[M+Na]+

367.18798

185.8

[M-H]-

343.19148

182.3

[M+NH4]+

362.23258

196.6

[M+K]+

383.16192

181.4

[M+H-H2O]+

327.19602

178.4

[M+HCOO]-

389.19696

194.7

[M+CH3COO]-

403.21261

210.1

[M+Na-2H]-

365.17343

176.4

[M]+

344.19821

179.9

[M]-

344.19931

179.9

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

(9-cis,13-cis)-12-carboxy retinoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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