CID 154699561

Ns00117321

Structural Information

Molecular Formula
C22H20O9
SMILES
CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20O9/c1-10-7-12(29-22-19(26)17(24)18(25)20(31-22)21(27)28)8-15-16(10)13(23)9-14(30-15)11-5-3-2-4-6-11/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1
InChIKey
DNCBXIVNAMCLMP-QAKXDBDYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.11072 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11800 197.4
[M+Na]+ 451.09994 204.1
[M-H]- 427.10344 204.9
[M+NH4]+ 446.14454 202.4
[M+K]+ 467.07388 203.7
[M+H-H2O]+ 411.10798 187.9
[M+HCOO]- 473.10892 208.2
[M+CH3COO]- 487.12457 223.5
[M+Na-2H]- 449.08539 197.4
[M]+ 428.11017 199.4
[M]- 428.11127 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.