CID 101642410

(2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C22H20O13
SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C22H20O13/c1-32-18-9(24)6-10-11(12(18)25)13(26)19(17(33-10)7-2-4-8(23)5-3-7)34-22-16(29)14(27)15(28)20(35-22)21(30)31/h2-6,14-16,20,22-25,27-29H,1H3,(H,30,31)/t14-,15-,16+,20-,22+/m0/s1
InChIKey
SADAYGMLZASKCJ-NBHZVLNVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-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 208.3
[M+Na]+ 515.07962 214.0
[M-H]- 491.08312 212.6
[M+NH4]+ 510.12422 208.6
[M+K]+ 531.05356 216.4
[M+H-H2O]+ 475.08766 198.5
[M+HCOO]- 537.08860 214.6
[M+CH3COO]- 551.10425 234.4
[M+Na-2H]- 513.06507 206.4
[M]+ 492.08985 212.4
[M]- 492.09095 212.4
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.