CID 85502992

Picraquassioside a

Structural Information

Molecular Formula
C18H22O10
SMILES
COC1=C2C=COC2=CC(=C1CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)
InChIKey
FQTKOEVCGAVVIG-UHFFFAOYSA-N
Compound name
3-[4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1213 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12858 188.5
[M+Na]+ 421.11052 196.9
[M+NH4]+ 416.15512 191.0
[M+K]+ 437.08446 198.3
[M-H]- 397.11402 189.4
[M+Na-2H]- 419.09597 186.4
[M]+ 398.12075 189.4
[M]- 398.12185 189.4
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

No patent data available for this compound.