CID 86172616

(+)-1,18-nonacosanediol

Structural Information

Molecular Formula
C29H60O2
SMILES
CCCCCCCCCCCC(CCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C29H60O2/c1-2-3-4-5-6-14-17-20-23-26-29(31)27-24-21-18-15-12-10-8-7-9-11-13-16-19-22-25-28-30/h29-31H,2-28H2,1H3
InChIKey
BCSKSPASEHRYJF-UHFFFAOYSA-N
Compound name
nonacosane-1,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.45932 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.46660 228.6
[M+Na]+ 463.44854 225.1
[M-H]- 439.45204 221.5
[M+NH4]+ 458.49314 224.9
[M+K]+ 479.42248 218.5
[M+H-H2O]+ 423.45658 220.1
[M+HCOO]- 485.45752 236.7
[M+CH3COO]- 499.47317 234.9
[M+Na-2H]- 461.43399 221.2
[M]+ 440.45877 237.0
[M]- 440.45987 237.0
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

No patent data available for this compound.