CID 154699706

Ns00117449

Structural Information

Molecular Formula
C22H20O13
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C22H20O13/c1-32-8-5-11(25)13-12(6-8)33-18(7-2-3-9(23)10(24)4-7)19(14(13)26)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22?/m0/s1
InChIKey
JKFUJEONKRJCFG-XTLXVGOWSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0904 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.09768 209.7
[M+Na]+ 515.07962 219.9
[M+NH4]+ 510.12422 210.2
[M+K]+ 531.05356 220.6
[M-H]- 491.08312 211.9
[M+Na-2H]- 513.06507 208.2
[M]+ 492.08985 211.2
[M]- 492.09095 211.2
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.