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]+ 461.10784 197.7
[M+Na]+ 483.08978 201.0
[M-H]- 459.09328 198.3
[M+NH4]+ 478.13438 200.5
[M+K]+ 499.06372 202.1
[M+H-H2O]+ 443.09782 189.9
[M+HCOO]- 505.09876 205.5
[M+CH3COO]- 519.11441 225.0
[M+Na-2H]- 481.07523 197.8
[M]+ 460.10001 200.9
[M]- 460.10111 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.