CID 458090

2-[2-(1-hydroxycyclohexyl)ethynyl]decalin-2-ol

Structural Information

Molecular Formula
C18H28O2
SMILES
C1CCC(CC1)(C#CC2(CCC3CCCCC3C2)O)O
InChI
InChI=1S/C18H28O2/c19-17(9-4-1-5-10-17)12-13-18(20)11-8-15-6-2-3-7-16(15)14-18/h15-16,19-20H,1-11,14H2
InChIKey
XGHOPZIAFUFAEJ-UHFFFAOYSA-N
Compound name
2-[2-(1-hydroxycyclohexyl)ethynyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 172.7
[M+Na]+ 299.198138 178.6
[M-H]- 275.201644 174.1
[M+NH4]+ 294.242743 189.8
[M+K]+ 315.172078 168.2
[M+H-H2O]+ 259.206180 161.0
[M+HCOO]- 321.207121 177.5
[M+CH3COO]- 335.222771 179.3
[M+Na-2H]- 297.183586 173.4
[M]+ 276.20837142 156.3
[M]- 276.20946858 156.3
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.