CID 75997

15-nonacosanone

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

449
Patents

422.44876 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.45604 224.4
[M+Na]+ 445.43798 222.1
[M-H]- 421.44148 220.2
[M+NH4]+ 440.48258 224.8
[M+K]+ 461.41192 216.1
[M+H-H2O]+ 405.44602 215.7
[M+HCOO]- 467.44696 236.6
[M+CH3COO]- 481.46261 237.7
[M+Na-2H]- 443.42343 217.9
[M]+ 422.44821 234.5
[M]- 422.44931 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