CID 14825639

(2s,3s,4s,5r,6s)-6-[5,8-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C21H18O12
SMILES
C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)11-5-9(23)13-10(24)6-12(14(25)18(13)31-11)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/s1
InChIKey
WGXBGWWLLVKSCI-BHWDSYMASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5,8-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.07983 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08711 201.5
[M+Na]+ 485.06905 207.5
[M-H]- 461.07255 205.8
[M+NH4]+ 480.11365 203.0
[M+K]+ 501.04299 208.7
[M+H-H2O]+ 445.07709 192.2
[M+HCOO]- 507.07803 208.2
[M+CH3COO]- 521.09368 227.1
[M+Na-2H]- 483.05450 200.4
[M]+ 462.07928 203.5
[M]- 462.08038 203.5
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.