Taraxinic acid glucosyl ester (C21H28O9)

Structural Information

Molecular Formula

SMILES

C/C/1=C/C2C(CC/C(=C\CC1)/C(=O)OC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O2

InChI

InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+

InChIKey

SIOXYUXOHTZOOM-INAGUISBSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

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]+	425.18062	194.5
[M+Na]+	447.16256	198.4
[M-H]-	423.16606	195.3
[M+NH4]+	442.20716	199.5
[M+K]+	463.13650	198.2
[M+H-H2O]+	407.17060	192.9
[M+HCOO]-	469.17154	201.0
[M+CH3COO]-	483.18719	217.3
[M+Na-2H]-	445.14801	188.6
[M]+	424.17279	190.4
[M]-	424.17389	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.18062

194.5

[M+Na]+

447.16256

198.4

[M-H]-

423.16606

195.3

[M+NH4]+

442.20716

199.5

[M+K]+

463.13650

198.2

[M+H-H2O]+

407.17060

192.9

[M+HCOO]-

469.17154

201.0

[M+CH3COO]-

483.18719

217.3

[M+Na-2H]-

445.14801

188.6

[M]+

424.17279

190.4

[M]-

424.17389

190.4

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

Taraxinic acid glucosyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe