CID 458091

Cis-2,2'-ethynyl-enebis(decahydro-2-naphthol)

Structural Information

Molecular Formula
C22H34O2
SMILES
C1CCC2CC(CCC2C1)(C#CC3(CCC4CCCCC4C3)O)O
InChI
InChI=1S/C22H34O2/c23-21(11-9-17-5-1-3-7-19(17)15-21)13-14-22(24)12-10-18-6-2-4-8-20(18)16-22/h17-20,23-24H,1-12,15-16H2
InChIKey
JCVCFGBQNZDSSQ-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)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

330.2559 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 186.7
[M+Na]+ 353.24512 191.8
[M-H]- 329.24862 187.9
[M+NH4]+ 348.28972 202.6
[M+K]+ 369.21906 178.8
[M+H-H2O]+ 313.25316 174.0
[M+HCOO]- 375.25410 187.3
[M+CH3COO]- 389.26975 191.5
[M+Na-2H]- 351.23057 185.5
[M]+ 330.25535 168.1
[M]- 330.25645 168.1
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.