CID 380901

Nsc666683

Structural Information

Molecular Formula
C22H38O3
SMILES
C#CC1(CCCCCCCCC2(CCCCCCCC1)OCCO2)O
InChI
InChI=1S/C22H38O3/c1-2-21(23)15-11-7-3-5-9-13-17-22(24-19-20-25-22)18-14-10-6-4-8-12-16-21/h1,23H,3-20H2
InChIKey
ILKJXTMDFHGUBU-UHFFFAOYSA-N
Compound name
14-ethynyl-1,4-dioxaspiro[4.17]docosan-14-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2821 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.28938 184.7
[M+Na]+ 373.27132 188.5
[M-H]- 349.27482 185.2
[M+NH4]+ 368.31592 195.0
[M+K]+ 389.24526 182.1
[M+H-H2O]+ 333.27936 176.1
[M+HCOO]- 395.28030 188.0
[M+CH3COO]- 409.29595 189.4
[M+Na-2H]- 371.25677 182.2
[M]+ 350.28155 165.8
[M]- 350.28265 165.8
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.