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

2
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

patents stripe