CID 72243

2-acetonyl-2,4,9-trihydroxy-6-methoxy-7-methyl-1h-phenalene-1,3(2h)-dione

Structural Information

Molecular Formula
C18H16O7
SMILES
CC1=CC(=C2C3=C(C(=CC(=C13)OC)O)C(=O)C(C2=O)(CC(=O)C)O)O
InChI
InChI=1S/C18H16O7/c1-7-4-9(20)13-15-12(7)11(25-3)5-10(21)14(15)17(23)18(24,16(13)22)6-8(2)19/h4-5,20-21,24H,6H2,1-3H3
InChIKey
LJOMNUOFKLTARM-UHFFFAOYSA-N
Compound name
2,4,9-trihydroxy-6-methoxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

344.0896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 173.4
[M+Na]+ 367.07882 183.7
[M-H]- 343.08232 175.3
[M+NH4]+ 362.12342 189.8
[M+K]+ 383.05276 180.8
[M+H-H2O]+ 327.08686 168.1
[M+HCOO]- 389.08780 187.4
[M+CH3COO]- 403.10345 212.2
[M+Na-2H]- 365.06427 176.0
[M]+ 344.08905 178.7
[M]- 344.09015 178.7
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