CID 162882108

Dtxsid001279323

Structural Information

Molecular Formula
C22H20O11
SMILES
C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C22H20O11/c23-6-16-19(26)20(27)21(28)22(33-16)32-10-4-12(24)17-15(5-10)29-7-11(18(17)25)9-1-2-13-14(3-9)31-8-30-13/h1-5,7,16,19-24,26-28H,6,8H2/t16-,19-,20+,21-,22-/m1/s1
InChIKey
MWQQQDCTBFECSA-RECXWPGBSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.10056 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.10784 202.0
[M+Na]+ 483.08978 208.9
[M-H]- 459.09328 210.9
[M+NH4]+ 478.13438 205.3
[M+K]+ 499.06372 210.9
[M+H-H2O]+ 443.09782 194.7
[M+HCOO]- 505.09876 209.4
[M+CH3COO]- 519.11441 210.0
[M+Na-2H]- 481.07523 203.0
[M]+ 460.10001 206.8
[M]- 460.10111 206.8
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.