CID 91701189

6,8-nonacosanedione

Structural Information

Molecular Formula
C29H56O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC
InChI
InChI=1S/C29H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h3-27H2,1-2H3
InChIKey
LAQLVMCXKLPRGG-UHFFFAOYSA-N
Compound name
nonacosane-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.42804 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.43532 226.6
[M+Na]+ 459.41726 224.4
[M-H]- 435.42076 210.4
[M+NH4]+ 454.46186 225.8
[M+K]+ 475.39120 218.7
[M+H-H2O]+ 419.42530 217.9
[M+HCOO]- 481.42624 233.4
[M+CH3COO]- 495.44189 239.3
[M+Na-2H]- 457.40271 219.0
[M]+ 436.42749 226.8
[M]- 436.42859 226.8
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.