CID 118753334

Chembl3527504

Structural Information

Molecular Formula
C22H18O12
SMILES
C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H18O12/c23-14-10(6-30-11-5-12-19(32-7-31-12)15(24)13(11)14)8-1-3-9(4-2-8)33-22-18(27)16(25)17(26)20(34-22)21(28)29/h1-6,16-18,20,22,24-27H,7H2,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1
InChIKey
LLPADQARYIBKIE-QSUZLTIMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(9-hydroxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.07983 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.08711 204.1
[M+Na]+ 497.06905 214.9
[M+NH4]+ 492.11365 206.6
[M+K]+ 513.04299 216.7
[M-H]- 473.07255 210.3
[M+Na-2H]- 495.05450 202.1
[M]+ 474.07928 207.0
[M]- 474.08038 207.0
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.