CID 85892374

Schembl28750105

Structural Information

Molecular Formula

C₂₂H₄₄O

SMILES

CCCCCCCCCCCCCCCC(=O)CCCCCC

InChI

InChI=1S/C22H44O/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-22(23)20-18-8-6-4-2/h3-21H2,1-2H3

InChIKey

STUJYVFBIOWDHA-UHFFFAOYSA-N

Compound name

docosan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 324.3392 Da
Monoisotopic Mass: 9.7
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]+	325.346476	193.8
[M+Na]+	347.328418	194.5
[M-H]-	323.331924	191.1
[M+NH4]+	342.373023	208.2
[M+K]+	363.302358	190.3
[M+H-H2O]+	307.336460	186.5
[M+HCOO]-	369.337401	211.7
[M+CH3COO]-	383.353051	217.2
[M+Na-2H]-	345.313866	191.0
[M]+	324.33865142	201.3
[M]-	324.33974858	201.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe