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]+ 251.164166 155.0
[M+Na]+ 273.146108 163.2
[M-H]- 249.149614 159.6
[M+NH4]+ 268.190713 178.9
[M+K]+ 289.120048 159.7
[M+H-H2O]+ 233.154150 151.7
[M+HCOO]- 295.155091 173.4
[M+CH3COO]- 309.170741 188.9
[M+Na-2H]- 271.131556 158.5
[M]+ 250.15634142 153.5
[M]- 250.15743858 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.