CID 108500

Docosane-1,2-diol

Structural Information

Molecular Formula
C22H46O2
SMILES
CCCCCCCCCCCCCCCCCCCCC(CO)O
InChI
InChI=1S/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h22-24H,2-21H2,1H3
InChIKey
DSTFRDBEOMKTOS-UHFFFAOYSA-N
Compound name
docosane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

342.3498 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.35708 198.8
[M+Na]+ 365.33902 198.2
[M-H]- 341.34252 193.2
[M+NH4]+ 360.38362 211.0
[M+K]+ 381.31296 193.4
[M+H-H2O]+ 325.34706 191.6
[M+HCOO]- 387.34800 213.7
[M+CH3COO]- 401.36365 214.5
[M+Na-2H]- 363.32447 195.0
[M]+ 342.34925 204.6
[M]- 342.35035 204.6
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