CID 13857023

Toxin fs2

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1(CCC(C=C1)(C)O)C2(CC(C=C2CO)O)C
InChI
InChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3
InChIKey
CMCSZZOVEJFBEY-UHFFFAOYSA-N
Compound name
4-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

41
Patents

252.17255 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 157.4
[M+Na]+ 275.16177 164.9
[M-H]- 251.16527 160.6
[M+NH4]+ 270.20637 180.6
[M+K]+ 291.13571 161.1
[M+H-H2O]+ 235.16981 154.3
[M+HCOO]- 297.17075 174.0
[M+CH3COO]- 311.18640 187.3
[M+Na-2H]- 273.14722 160.4
[M]+ 252.17200 154.8
[M]- 252.17310 154.8
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