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]+ 399.128576 186.0
[M+Na]+ 421.110518 192.1
[M-H]- 397.114024 189.2
[M+NH4]+ 416.155123 193.9
[M+K]+ 437.084458 192.4
[M+H-H2O]+ 381.118560 179.8
[M+HCOO]- 443.119501 197.8
[M+CH3COO]- 457.135151 213.7
[M+Na-2H]- 419.095966 185.5
[M]+ 398.12075142 191.6
[M]- 398.12184858 191.6
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.