CID 151842

13-hydroxydocosanoate

Structural Information

Molecular Formula

C₂₂H₄₄O₃

SMILES

CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O

InChI

InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)

InChIKey

BYCZEMFWXYCUSJ-UHFFFAOYSA-N

Compound name

13-hydroxydocosanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 118
Patents: 356.32904 Da
Monoisotopic Mass: 7.7
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]+	357.336316	200.9
[M+Na]+	379.318258	200.3
[M-H]-	355.321764	195.3
[M+NH4]+	374.362863	212.3
[M+K]+	395.292198	195.9
[M+H-H2O]+	339.326300	193.6
[M+HCOO]-	401.327241	215.2
[M+CH3COO]-	415.342891	216.4
[M+Na-2H]-	377.303706	195.9
[M]+	356.32849142	206.7
[M]-	356.32958858	206.7

Literature stripe

literature stripe

Patent stripe

patents stripe