CID 154699554

Ns00117314

Structural Information

Molecular Formula
C23H22O14
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)26)19-20(15(27)13-9(25)5-8(24)6-10(13)35-19)36-23-18(30)16(28)17(29)21(37-23)22(31)32/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,21-,23?/m0/s1
InChIKey
DIWWVZPWHQBEMJ-GWQNJANKSA-N
Compound name
(2S,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.10095 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.10823 216.6
[M+Na]+ 545.09017 226.4
[M+NH4]+ 540.13477 216.3
[M+K]+ 561.06411 223.7
[M-H]- 521.09367 218.4
[M+Na-2H]- 543.07562 236.4
[M]+ 522.10040 217.9
[M]- 522.10150 217.9
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.