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]+ 367.10238 178.7
[M+Na]+ 389.08432 185.2
[M-H]- 365.08782 181.8
[M+NH4]+ 384.12892 187.8
[M+K]+ 405.05826 184.0
[M+H-H2O]+ 349.09236 172.8
[M+HCOO]- 411.09330 190.9
[M+CH3COO]- 425.10895 205.5
[M+Na-2H]- 387.06977 178.9
[M]+ 366.09455 181.2
[M]- 366.09565 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.