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 176.3
[M+Na]+ 394.99292 190.7
[M-H]- 370.99642 181.8
[M+NH4]+ 390.03752 190.4
[M+K]+ 410.96686 186.5
[M+H-H2O]+ 355.00096 170.7
[M+HCOO]- 417.00190 187.0
[M+CH3COO]- 431.01755 215.7
[M+Na-2H]- 392.97837 180.9
[M]+ 372.00315 184.1
[M]- 372.00425 184.1
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

patents stripe