CID 16898

Henicosanoic acid

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

InChIKey

CKDDRHZIAZRDBW-UHFFFAOYSA-N

Compound name

henicosanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 20
References: 20290
Patents: 326.31848 Da
Monoisotopic Mass: 9.1
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]+	327.325756	192.7
[M+Na]+	349.307698	193.2
[M-H]-	325.311204	188.7
[M+NH4]+	344.352303	206.2
[M+K]+	365.281638	188.9
[M+H-H2O]+	309.315740	185.5
[M+HCOO]-	371.316681	209.6
[M+CH3COO]-	385.332331	213.4
[M+Na-2H]-	347.293146	189.9
[M]+	326.31793142	199.3
[M]-	326.31902858	199.3

Literature stripe

literature stripe

Patent stripe

patents stripe