CID 129368390

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H22O12/c1-32-10-5-11-13(16(27)14(10)22-20(31)18(29)15(26)12(6-23)34-22)17(28)19(30)21(33-11)7-2-3-8(24)9(25)4-7/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3/t12-,15-,18+,20-,22+/m1/s1
InChIKey
PBYPIFDEBZJDAM-WXZPSOLRSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1111 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 210.3
[M+Na]+ 501.10032 217.0
[M-H]- 477.10382 213.8
[M+NH4]+ 496.14492 211.2
[M+K]+ 517.07426 217.7
[M+H-H2O]+ 461.10836 200.9
[M+HCOO]- 523.10930 215.8
[M+CH3COO]- 537.12495 231.1
[M+Na-2H]- 499.08577 207.8
[M]+ 478.11055 213.2
[M]- 478.11165 213.2
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.