CID 101113358

5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-14-4-9(2-3-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKey
APCIHDWWOMFADS-RECXWPGBSA-N
Compound name
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1162 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 205.0
[M+Na]+ 485.10542 211.6
[M-H]- 461.10892 210.4
[M+NH4]+ 480.15002 207.6
[M+K]+ 501.07936 212.1
[M+H-H2O]+ 445.11346 195.3
[M+HCOO]- 507.11440 213.6
[M+CH3COO]- 521.13005 227.9
[M+Na-2H]- 483.09087 204.5
[M]+ 462.11565 208.8
[M]- 462.11675 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.