CID 154699718

Ns00117458

Structural Information

Molecular Formula
C23H22O12
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC
InChI
InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)19-20(15(25)11-5-4-10(24)8-13(11)33-19)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23-24,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1
InChIKey
JRFRKYIWFYUIBM-GWQNJANKSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-7-hydroxy-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

490.1111 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 210.3
[M+Na]+ 513.10032 221.6
[M+NH4]+ 508.14492 211.9
[M+K]+ 529.07426 220.8
[M-H]- 489.10382 213.9
[M+Na-2H]- 511.08577 210.4
[M]+ 490.11055 212.5
[M]- 490.11165 212.5
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.