CID 11472044

Aurentiacin

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=C(C(=C(C=C1OC)OC)C(=O)/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C18H18O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-11,20H,1-3H3/b10-9+
InChIKey
KHJPPYCLBALJRR-MDZDMXLPSA-N
Compound name
(E)-1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

298.1205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 167.9
[M+Na]+ 321.10972 176.1
[M-H]- 297.11322 173.9
[M+NH4]+ 316.15432 182.8
[M+K]+ 337.08366 172.3
[M+H-H2O]+ 281.11776 160.4
[M+HCOO]- 343.11870 189.7
[M+CH3COO]- 357.13435 203.0
[M+Na-2H]- 319.09517 169.5
[M]+ 298.11995 171.8
[M]- 298.12105 171.8
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