CID 15715157

8-demethyleucalyptin

Structural Information

Molecular Formula
C18H16O5
SMILES
CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC
InChI
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3
InChIKey
QPWOSZAYIILLKU-UHFFFAOYSA-N
Compound name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

67
Patents

312.09976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 169.3
[M+Na]+ 335.08898 180.4
[M-H]- 311.09248 177.8
[M+NH4]+ 330.13358 183.7
[M+K]+ 351.06292 178.1
[M+H-H2O]+ 295.09702 161.3
[M+HCOO]- 357.09796 190.6
[M+CH3COO]- 371.11361 206.5
[M+Na-2H]- 333.07443 174.5
[M]+ 312.09921 176.1
[M]- 312.10031 176.1
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