CID 15747330

Myrigalone e

Structural Information

Molecular Formula
C18H20O4
SMILES
CC1=C(C(=C(C=C1OC)OC)C(=O)CCC2=CC=CC=C2)O
InChI
InChI=1S/C18H20O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-8,11,20H,9-10H2,1-3H3
InChIKey
ACLIVQJKNNTVHO-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

300.13617 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 169.1
[M+Na]+ 323.12539 176.9
[M-H]- 299.12889 175.0
[M+NH4]+ 318.16999 183.9
[M+K]+ 339.09933 173.7
[M+H-H2O]+ 283.13343 161.4
[M+HCOO]- 345.13437 190.6
[M+CH3COO]- 359.15002 204.5
[M+Na-2H]- 321.11084 170.6
[M]+ 300.13562 173.8
[M]- 300.13672 173.8
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