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 186.0
[M+Na]+ 421.11052 192.1
[M-H]- 397.11402 189.2
[M+NH4]+ 416.15512 193.9
[M+K]+ 437.08446 192.4
[M+H-H2O]+ 381.11856 179.8
[M+HCOO]- 443.11950 197.8
[M+CH3COO]- 457.13515 213.7
[M+Na-2H]- 419.09597 185.5
[M]+ 398.12075 191.6
[M]- 398.12185 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.