CID 154700046

Ns00117756

Structural Information

Molecular Formula
C22H20O9
SMILES
CC1=C(OC2=C(C1=O)C=CC(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C22H20O9/c1-10-15(23)13-8-7-12(9-14(13)30-19(10)11-5-3-2-4-6-11)29-22-18(26)16(24)17(25)20(31-22)21(27)28/h2-9,16-18,20,22,24-26H,1H3,(H,27,28)/t16-,17-,18+,20-,22?/m0/s1
InChIKey
WFAROJVCARSBGP-ICNUUSJMSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-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 210.5
[M+NH4]+ 446.14454 201.4
[M+K]+ 467.07388 207.4
[M-H]- 427.10344 202.8
[M+Na-2H]- 449.08539 200.1
[M]+ 428.11017 200.6
[M]- 428.11127 200.6
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.