CID 10379922

Infectocaryone

Structural Information

Molecular Formula
C18H18O4
SMILES
COC(=O)C[C@H]\1CC=CC(=O)/C1=C(/C=C/C2=CC=CC=C2)\O
InChI
InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1
InChIKey
HAXYQNFQUDHACW-LVJWOEPNSA-N
Compound name
methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

298.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 169.2
[M+Na]+ 321.10972 173.9
[M-H]- 297.11322 173.7
[M+NH4]+ 316.15432 183.2
[M+K]+ 337.08366 169.7
[M+H-H2O]+ 281.11776 161.7
[M+HCOO]- 343.11870 187.5
[M+CH3COO]- 357.13435 199.3
[M+Na-2H]- 319.09517 169.0
[M]+ 298.11995 167.2
[M]- 298.12105 167.2
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

No patent data available for this compound.