CID 73242166

Tetrapedic acid b

Structural Information

Molecular Formula

C₂₂H₄₄O₄

SMILES

CCCCCCCCCCCCCCC[C@H](CCC[C@H](CC(=O)O)O)O

InChI

InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(23)17-15-18-21(24)19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21-/m1/s1

InChIKey

FCJIICMIGKVTBE-NHCUHLMSSA-N

Compound name

(3R,7R)-3,7-dihydroxydocosanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 372.32397 Da
Monoisotopic Mass: 7.3
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]+	373.331246	204.2
[M+Na]+	395.313188	202.8
[M-H]-	371.316694	197.2
[M+NH4]+	390.357793	201.6
[M+K]+	411.287128	198.7
[M+H-H2O]+	355.321230	197.0
[M+HCOO]-	417.322171	207.8
[M+CH3COO]-	431.337821	216.7
[M+Na-2H]-	393.298636	197.5
[M]+	372.32342142	208.8
[M]-	372.32451858	208.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe