CID 163040191

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

Structural Information

Molecular Formula
C22H22O11
SMILES
CC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C22H22O11/c1-8-11(25)6-12-14(15(8)26)17(28)21(20(31-12)9-2-4-10(24)5-3-9)33-22-19(30)18(29)16(27)13(7-23)32-22/h2-6,13,16,18-19,22-27,29-30H,7H2,1H3/t13-,16-,18+,19-,22+/m1/s1
InChIKey
CBSZNHSSZDGQIX-CLXWZIMCSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3-[(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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 206.8
[M+Na]+ 485.10542 213.7
[M-H]- 461.10892 211.3
[M+NH4]+ 480.15002 209.0
[M+K]+ 501.07936 213.8
[M+H-H2O]+ 445.11346 197.5
[M+HCOO]- 507.11440 213.9
[M+CH3COO]- 521.13005 228.1
[M+Na-2H]- 483.09087 205.2
[M]+ 462.11565 209.5
[M]- 462.11675 209.5
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.