CID 14542804

9-hydroxy-6-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]dioxolo[4,5-g]chromen-8-one

Structural Information

Molecular Formula
C22H20O12
SMILES
C1OC2=C(O1)C(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C22H20O12/c23-6-12-14(25)17(28)18(29)22(33-12)34-21-16(27)13-10(5-11-20(15(13)26)31-7-30-11)32-19(21)8-1-3-9(24)4-2-8/h1-5,12,14,17-18,22-26,28-29H,6-7H2/t12-,14-,17+,18-,22+/m1/s1
InChIKey
PEBSHTGUNSXVEZ-OOVDEOTFSA-N
Compound name
9-hydroxy-6-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]dioxolo[4,5-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0955 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10278 205.4
[M+Na]+ 499.08472 212.1
[M-H]- 475.08822 213.4
[M+NH4]+ 494.12932 207.5
[M+K]+ 515.05866 214.7
[M+H-H2O]+ 459.09276 198.2
[M+HCOO]- 521.09370 211.3
[M+CH3COO]- 535.10935 212.8
[M+Na-2H]- 497.07017 205.8
[M]+ 476.09495 210.6
[M]- 476.09605 210.6
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.