CID 154700029

Ns00117741

Structural Information

Molecular Formula
C21H18O12
SMILES
C1=CC(=C(C=C1C2=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)O)O
InChI
InChI=1S/C21H18O12/c22-8-2-3-9-12(6-8)31-17(7-1-4-10(23)11(24)5-7)18(13(9)25)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1
InChIKey
VPQMCNFLPZDUNL-MBIBTLSJSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-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

462.07983 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08711 202.6
[M+Na]+ 485.06905 213.3
[M+NH4]+ 480.11365 203.9
[M+K]+ 501.04299 213.5
[M-H]- 461.07255 205.3
[M+Na-2H]- 483.05450 202.0
[M]+ 462.07928 204.4
[M]- 462.08038 204.4
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.