CID 14408096

Fs4 toxin

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1(CCC(C=C1)(C)O)C2(CC(=O)C=C2CO)C
InChI
InChI=1S/C15H22O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,16,18H,5,7,9-10H2,1-3H3
InChIKey
MKMOUQVTTUPKSO-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl)-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 155.0
[M+Na]+ 273.14611 163.2
[M-H]- 249.14961 159.6
[M+NH4]+ 268.19071 178.9
[M+K]+ 289.12005 159.7
[M+H-H2O]+ 233.15415 151.7
[M+HCOO]- 295.15509 173.4
[M+CH3COO]- 309.17074 188.9
[M+Na-2H]- 271.13156 158.5
[M]+ 250.15634 153.5
[M]- 250.15744 153.5
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.