CID 20835083

Ns00054106

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1(C(=CC(=C(C1=O)C(=C=O)CC2=CC=CC=C2)O)OC)C
InChI
InChI=1S/C18H18O4/c1-18(2)15(22-3)10-14(20)16(17(18)21)13(11-19)9-12-7-5-4-6-8-12/h4-8,10,20H,9H2,1-3H3
InChIKey
MCUFSONWNBGIBM-UHFFFAOYSA-N
Compound name
3-hydroxy-5-methoxy-6,6-dimethyl-2-(1-oxo-3-phenylprop-1-en-2-yl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 166.5
[M+Na]+ 321.109718 175.0
[M-H]- 297.113224 172.5
[M+NH4]+ 316.154323 183.4
[M+K]+ 337.083658 171.2
[M+H-H2O]+ 281.117760 160.0
[M+HCOO]- 343.118701 187.1
[M+CH3COO]- 357.134351 202.2
[M+Na-2H]- 319.095166 168.6
[M]+ 298.11995142 168.7
[M]- 298.12104858 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.