CID 15959354

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1r,2r,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one

Structural Information

Molecular Formula
C22H22O11
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)CO
InChI
InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17-,18+,20+/m1/s1
InChIKey
CIPXOJHYPOCFSV-RWGANMMZSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

462.1162 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 204.2
[M+Na]+ 485.10542 210.3
[M-H]- 461.10892 206.5
[M+NH4]+ 480.15002 206.9
[M+K]+ 501.07936 209.0
[M+H-H2O]+ 445.11346 195.3
[M+HCOO]- 507.11440 210.6
[M+CH3COO]- 521.13005 225.9
[M+Na-2H]- 483.09087 201.8
[M]+ 462.11565 204.4
[M]- 462.11675 204.4
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.