CID 85739771

8,10-nonacosanediol

Structural Information

Molecular Formula
C29H60O2
SMILES
CCCCCCCCCCCCCCCCCCCC(CC(CCCCCCC)O)O
InChI
InChI=1S/C29H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(31)27-28(30)25-23-21-8-6-4-2/h28-31H,3-27H2,1-2H3
InChIKey
IEHFWLFCKJUZHC-UHFFFAOYSA-N
Compound name
nonacosane-8,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.45932 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.46660 230.0
[M+Na]+ 463.44854 226.2
[M-H]- 439.45204 223.0
[M+NH4]+ 458.49314 225.8
[M+K]+ 479.42248 220.1
[M+H-H2O]+ 423.45658 221.6
[M+HCOO]- 485.45752 233.6
[M+CH3COO]- 499.47317 235.7
[M+Na-2H]- 461.43399 221.3
[M]+ 440.45877 237.6
[M]- 440.45987 237.6
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

No patent data available for this compound.