CID 9842462

Topopyrone b

Structural Information

Molecular Formula
C18H9ClO7
SMILES
CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O
InChI
InChI=1S/C18H9ClO7/c1-5-2-8(20)13-10(26-5)4-7-11(17(13)24)16(23)12-6(15(7)22)3-9(21)14(19)18(12)25/h2-4,21,24-25H,1H3
InChIKey
XQMOGUIQWMFPBF-UHFFFAOYSA-N
Compound name
8-chloro-5,7,9-trihydroxy-2-methylnaphtho[3,2-g]chromene-4,6,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

372.0037 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01098 177.8
[M+Na]+ 394.99292 194.9
[M+NH4]+ 390.03752 184.7
[M+K]+ 410.96686 188.8
[M-H]- 370.99642 180.8
[M+Na-2H]- 392.97837 180.0
[M]+ 372.00315 181.5
[M]- 372.00425 181.5
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.