CID 154699673

Ns00117418

Structural Information

Molecular Formula
C22H20O12
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H20O12/c1-31-13-6-8(2-5-11(13)24)18-19(14(25)10-4-3-9(23)7-12(10)32-18)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22?/m0/s1
InChIKey
IEYYAUPNGATRNW-XTLXVGOWSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0955 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10278 206.5
[M+Na]+ 499.08472 217.5
[M+NH4]+ 494.12932 208.0
[M+K]+ 515.05866 217.2
[M-H]- 475.08822 209.6
[M+Na-2H]- 497.07017 206.3
[M]+ 476.09495 208.5
[M]- 476.09605 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.