CID 74978350

Chembl3962116

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
InChIKey
HJOBXPHWOUTSLV-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

478.1111 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.118376 208.3
[M+Na]+ 501.100318 214.6
[M-H]- 477.103824 212.7
[M+NH4]+ 496.144923 209.6
[M+K]+ 517.074258 215.7
[M+H-H2O]+ 461.108360 198.5
[M+HCOO]- 523.109301 215.4
[M+CH3COO]- 537.124951 230.8
[M+Na-2H]- 499.085766 207.0
[M]+ 478.11055142 212.3
[M]- 478.11164858 212.3
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.