CID 11468321

Schembl157582

Structural Information

Molecular Formula

C₂₁H₄₀O₄

SMILES

CCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)O)O

InChI

InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24/h25H,3-18H2,1-2H3,(H,23,24)

InChIKey

UOLPHNQVRXZVGM-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methyl-3-oxoicosanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2136
Patents: 356.29266 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]+	357.299936	197.0
[M+Na]+	379.281878	197.5
[M-H]-	355.285384	191.9
[M+NH4]+	374.326483	193.6
[M+K]+	395.255818	193.8
[M+H-H2O]+	339.289920	190.6
[M+HCOO]-	401.290861	203.5
[M+CH3COO]-	415.306511	215.0
[M+Na-2H]-	377.267326	193.6
[M]+	356.29211142	202.7
[M]-	356.29320858	202.7

Literature stripe

literature stripe

Patent stripe

patents stripe