CID 3017068

Docosanal

Structural Information

Molecular Formula

C₂₂H₄₄O

SMILES

CCCCCCCCCCCCCCCCCCCCCC=O

InChI

InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3

InChIKey

ULCXRAFXRZTNRO-UHFFFAOYSA-N

Compound name

docosanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2347
Patents: 324.3392 Da
Monoisotopic Mass: 10.3
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	192.7
[M+Na]+	347.328418	193.6
[M-H]-	323.331924	189.9
[M+NH4]+	342.373023	207.1
[M+K]+	363.302358	189.0
[M+H-H2O]+	307.336460	185.2
[M+HCOO]-	369.337401	211.6
[M+CH3COO]-	383.353051	216.5
[M+Na-2H]-	345.313866	191.2
[M]+	324.33865142	200.9
[M]-	324.33974858	200.9

Literature stripe

literature stripe

Patent stripe

patents stripe