CID 44257427

Repenone

Structural Information

Molecular Formula
C18H12O9
SMILES
COC(=O)OC1C2=C(C3=CC=CC=C3O1)C(=O)C4=C(O2)C=C(C(=C4O)O)O
InChI
InChI=1S/C18H12O9/c1-24-18(23)27-17-16-11(7-4-2-3-5-9(7)26-17)14(21)12-10(25-16)6-8(19)13(20)15(12)22/h2-6,17,19-20,22H,1H3
InChIKey
JHFAKPWBUSBCCY-UHFFFAOYSA-N
Compound name
methyl (9,10,11-trihydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.04813 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05541 177.1
[M+Na]+ 395.03735 187.2
[M-H]- 371.04085 182.2
[M+NH4]+ 390.08195 187.8
[M+K]+ 411.01129 187.6
[M+H-H2O]+ 355.04539 169.2
[M+HCOO]- 417.04633 190.4
[M+CH3COO]- 431.06198 213.6
[M+Na-2H]- 393.02280 183.8
[M]+ 372.04758 184.5
[M]- 372.04868 184.5
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.