CID 131750952

Taraxacoside

Structural Information

Molecular Formula
C18H22O10
SMILES
C1C(COC1=O)OC2C(C(C(C(O2)CO)OC(=O)CC3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2
InChIKey
ZNBBYALXAQXHJE-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-2-(hydroxymethyl)-6-(5-oxooxolan-3-yl)oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

115
Patents

398.1213 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12858 185.9
[M+Na]+ 421.11052 189.2
[M-H]- 397.11402 191.5
[M+NH4]+ 416.15512 192.7
[M+K]+ 437.08446 189.9
[M+H-H2O]+ 381.11856 179.0
[M+HCOO]- 443.11950 196.9
[M+CH3COO]- 457.13515 212.4
[M+Na-2H]- 419.09597 183.2
[M]+ 398.12075 186.5
[M]- 398.12185 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe