CID 154700022

Ns00117735

Structural Information

Molecular Formula
C22H20O12
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22?/m0/s1
InChIKey
VLYLVFHVHHGXHX-QAKXDBDYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

65
Patents

476.0955 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.102776 205.2
[M+Na]+ 499.084718 211.1
[M-H]- 475.088224 210.6
[M+NH4]+ 494.129323 206.8
[M+K]+ 515.058658 212.8
[M+H-H2O]+ 459.092760 195.5
[M+HCOO]- 521.093701 213.1
[M+CH3COO]- 535.109351 231.4
[M+Na-2H]- 497.070166 204.0
[M]+ 476.09495142 209.1
[M]- 476.09604858 209.1
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.