CID 163078407

Ethyl (2s,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Structural Information

Molecular Formula
C23H22O13
SMILES
CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C23H22O13/c1-2-33-22(32)21-17(30)16(29)18(31)23(36-21)35-20-15(28)14-12(27)6-9(24)7-13(14)34-19(20)8-3-4-10(25)11(26)5-8/h3-7,16-18,21,23-27,29-31H,2H2,1H3/t16-,17-,18+,21-,23+/m0/s1
InChIKey
ARHZOOUFQQMDOW-USFRMQJTSA-N
Compound name
ethyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10605 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.113326 212.9
[M+Na]+ 529.095268 218.2
[M-H]- 505.098774 217.1
[M+NH4]+ 524.139873 212.7
[M+K]+ 545.069208 220.5
[M+H-H2O]+ 489.103310 203.0
[M+HCOO]- 551.104251 218.9
[M+CH3COO]- 565.119901 236.6
[M+Na-2H]- 527.080716 240.0
[M]+ 506.10550142 217.3
[M]- 506.10659858 217.3
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.