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]+ 277.21620 172.7
[M+Na]+ 299.19814 178.6
[M-H]- 275.20164 174.1
[M+NH4]+ 294.24274 189.8
[M+K]+ 315.17208 168.2
[M+H-H2O]+ 259.20618 161.0
[M+HCOO]- 321.20712 177.5
[M+CH3COO]- 335.22277 179.3
[M+Na-2H]- 297.18359 173.4
[M]+ 276.20837 156.3
[M]- 276.20947 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.