CID 52940145

22-oxodocosanoate

Structural Information

Molecular Formula

C₂₂H₄₂O₃

SMILES

C(CCCCCCCCCCC(=O)O)CCCCCCCCCC=O

InChI

InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)

InChIKey

PYBWSGBQPKXKOQ-UHFFFAOYSA-N

Compound name

22-oxodocosanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 60
Patents: 354.3134 Da
Monoisotopic Mass: 7.8
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]+	355.320676	198.0
[M+Na]+	377.302618	198.4
[M-H]-	353.306124	193.8
[M+NH4]+	372.347223	210.2
[M+K]+	393.276558	193.8
[M+H-H2O]+	337.310660	190.5
[M+HCOO]-	399.311601	215.1
[M+CH3COO]-	413.327251	217.4
[M+Na-2H]-	375.288066	194.9
[M]+	354.31285142	205.8
[M]-	354.31394858	205.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe