CID 8215

Docosanoic acid

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

InChIKey

UKMSUNONTOPOIO-UHFFFAOYSA-N

Compound name

docosanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 253
References: 96277
Patents: 340.33414 Da
Monoisotopic Mass: 9.6
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]+	341.341416	197.0
[M+Na]+	363.323358	197.2
[M-H]-	339.326864	192.9
[M+NH4]+	358.367963	210.0
[M+K]+	379.297298	192.6
[M+H-H2O]+	323.331400	189.7
[M+HCOO]-	385.332341	213.7
[M+CH3COO]-	399.347991	216.3
[M+Na-2H]-	361.308806	193.8
[M]+	340.33359142	204.0
[M]-	340.33468858	204.0

Literature stripe

literature stripe

Patent stripe

patents stripe