CID 131750885

Furocoumarinic acid glucoside

Structural Information

Molecular Formula
C17H18O9
SMILES
C1=COC2=CC(=C(C=C21)/C=C/C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1+
InChIKey
XRLPSAYLYDMYGX-OWOJBTEDSA-N
Compound name
(E)-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0951 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.102376 178.7
[M+Na]+ 389.084318 185.2
[M-H]- 365.087824 181.8
[M+NH4]+ 384.128923 187.8
[M+K]+ 405.058258 184.0
[M+H-H2O]+ 349.092360 172.8
[M+HCOO]- 411.093301 190.9
[M+CH3COO]- 425.108951 205.5
[M+Na-2H]- 387.069766 178.9
[M]+ 366.09455142 181.2
[M]- 366.09564858 181.2
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.