CID 5491929

Irisone a

Structural Information

Molecular Formula
C17H12O6
SMILES
COC1=CC=CC=C1C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
InChI
InChI=1S/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3
InChIKey
DWGZUNVIWVMPBQ-UHFFFAOYSA-N
Compound name
9-hydroxy-7-(2-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

312.0634 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 165.9
[M+Na]+ 335.05262 177.0
[M-H]- 311.05612 176.5
[M+NH4]+ 330.09722 180.0
[M+K]+ 351.02656 176.9
[M+H-H2O]+ 295.06066 159.6
[M+HCOO]- 357.06160 184.9
[M+CH3COO]- 371.07725 179.3
[M+Na-2H]- 333.03807 172.8
[M]+ 312.06285 172.9
[M]- 312.06395 172.9
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

patents stripe