CID 54715763

Thonningine a

Structural Information

Molecular Formula
C23H18O8
SMILES
CC(=C)C1=CC2=C(O1)C(=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)OC
InChI
InChI=1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3
InChIKey
DHHUFQCTMOFVTD-UHFFFAOYSA-N
Compound name
6-(1,3-benzodioxol-5-yl)-5-hydroxy-4,9-dimethoxy-2-prop-1-en-2-ylfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.10016 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10744 197.0
[M+Na]+ 445.08938 209.1
[M-H]- 421.09288 210.1
[M+NH4]+ 440.13398 208.2
[M+K]+ 461.06332 210.2
[M+H-H2O]+ 405.09742 192.5
[M+HCOO]- 467.09836 213.7
[M+CH3COO]- 481.11401 209.3
[M+Na-2H]- 443.07483 198.7
[M]+ 422.09961 210.1
[M]- 422.10071 210.1
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.