CID 3016117

1,2-eicosanediol

Structural Information

Molecular Formula
C20H42O2
SMILES
CCCCCCCCCCCCCCCCCCC(CO)O
InChI
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3
InChIKey
KUWCMTFKTVOJID-UHFFFAOYSA-N
Compound name
icosane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

630
Patents

314.31848 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.325756 190.1
[M+Na]+ 337.307698 190.4
[M-H]- 313.311204 184.9
[M+NH4]+ 332.352303 203.5
[M+K]+ 353.281638 186.0
[M+H-H2O]+ 297.315740 183.3
[M+HCOO]- 359.316681 205.7
[M+CH3COO]- 373.332331 208.6
[M+Na-2H]- 335.293146 187.3
[M]+ 314.31793142 195.1
[M]- 314.31902858 195.1
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