PubChemLite - 13-cis-12-(3'-carboxyphenyl)retinoic acid (C27H32O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C(\C2=CC(=CC=C2)C(=O)O)/C(=C\C(=O)O)/C)/C

InChI

InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16-,23-13-

InChIKey

XKKDQOHDTASHCE-PAZAWXFKSA-N

Compound name

3-[(1Z,3Z,5E,7E)-1-carboxy-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-3-yl]benzoic 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]+	421.23735	203.0
[M+Na]+	443.21929	205.2
[M-H]-	419.22279	205.4
[M+NH4]+	438.26389	213.4
[M+K]+	459.19323	199.4
[M+H-H2O]+	403.22733	196.5
[M+HCOO]-	465.22827	214.2
[M+CH3COO]-	479.24392	225.2
[M+Na-2H]-	441.20474	195.3
[M]+	420.22952	200.0
[M]-	420.23062	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23735

203.0

[M+Na]+

443.21929

205.2

[M-H]-

419.22279

205.4

[M+NH4]+

438.26389

213.4

[M+K]+

459.19323

199.4

[M+H-H2O]+

403.22733

196.5

[M+HCOO]-

465.22827

214.2

[M+CH3COO]-

479.24392

225.2

[M+Na-2H]-

441.20474

195.3

[M]+

420.22952

200.0

[M]-

420.23062

200.0

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

13-cis-12-(3'-carboxyphenyl)retinoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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