CID 441490

Nonacosan-10-one

Structural Information

Molecular Formula
C29H58O
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
InChI
InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
InChIKey
ZPVRGRJHOPAZOE-UHFFFAOYSA-N
Compound name
nonacosan-10-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

422.44876 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.456036 224.4
[M+Na]+ 445.437978 222.1
[M-H]- 421.441484 220.2
[M+NH4]+ 440.482583 224.8
[M+K]+ 461.411918 216.1
[M+H-H2O]+ 405.446020 215.7
[M+HCOO]- 467.446961 236.6
[M+CH3COO]- 481.462611 237.7
[M+Na-2H]- 443.423426 217.9
[M]+ 422.44821142 234.5
[M]- 422.44930858 234.5
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