CID 74600982

2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenyl-chromen-7-yl)-6-oxo-hexanoic acid

Structural Information

Molecular Formula
C22H20O11
SMILES
COC1=C2C(=C(C=C1C(C=O)(C(C(C(C(=O)O)O)O)O)O)O)C(=O)C=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C22H20O11/c1-32-18-11(22(31,9-23)20(28)16(26)17(27)21(29)30)7-12(24)15-13(25)8-14(33-19(15)18)10-5-3-2-4-6-10/h2-9,16-17,20,24,26-28,31H,1H3,(H,29,30)
InChIKey
OBVZFHXNNMIIRJ-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.10056 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.107836 197.7
[M+Na]+ 483.089778 201.0
[M-H]- 459.093284 198.3
[M+NH4]+ 478.134383 200.5
[M+K]+ 499.063718 202.1
[M+H-H2O]+ 443.097820 189.9
[M+HCOO]- 505.098761 205.5
[M+CH3COO]- 519.114411 225.0
[M+Na-2H]- 481.075226 197.8
[M]+ 460.10001142 200.9
[M]- 460.10110858 200.9
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.