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: 475
Patents: 422.44876 Da
Monoisotopic Mass: 13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe