CID 12444939

Wharangin

Structural Information

Molecular Formula
C17H12O8
SMILES
COC1=C(OC2=C(C1=O)C(=CC3=C2OCO3)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
InChIKey
NOZQEJFGIXKUPM-UHFFFAOYSA-N
Compound name
8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-[1,3]dioxolo[4,5-h]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

344.05322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06050 172.6
[M+Na]+ 367.04244 183.9
[M-H]- 343.04594 181.3
[M+NH4]+ 362.08704 184.3
[M+K]+ 383.01638 184.0
[M+H-H2O]+ 327.05048 166.6
[M+HCOO]- 389.05142 188.7
[M+CH3COO]- 403.06707 184.9
[M+Na-2H]- 365.02789 177.9
[M]+ 344.05267 180.0
[M]- 344.05377 180.0
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.