Taraxinic acid (C15H18O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H]2[C@@H](CC/C(=C/CC1)/C(=O)O)C(=C)C(=O)O2

InChI

InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8+,11-5-/t12-,13+/m0/s1

InChIKey

KZWCOWFKXMTBRH-ZWXOUNMOSA-N

Compound name

(3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic 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]+	263.127776	155.2
[M+Na]+	285.109718	162.3
[M-H]-	261.113224	156.6
[M+NH4]+	280.154323	170.5
[M+K]+	301.083658	160.9
[M+H-H2O]+	245.117760	153.9
[M+HCOO]-	307.118701	171.7
[M+CH3COO]-	321.134351	190.7
[M+Na-2H]-	283.095166	154.8
[M]+	262.11995142	151.4
[M]-	262.12104858	151.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

263.127776

155.2

[M+Na]+

285.109718

162.3

[M-H]-

261.113224

156.6

[M+NH4]+

280.154323

170.5

[M+K]+

301.083658

160.9

[M+H-H2O]+

245.117760

153.9

[M+HCOO]-

307.118701

171.7

[M+CH3COO]-

321.134351

190.7

[M+Na-2H]-

283.095166

154.8

[M]+

262.11995142

151.4

[M]-

262.12104858

151.4

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

Taraxinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe