CID 59769800

20-(tert-butoxy)-20-oxoicosanoic acid

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C24H46O4/c1-24(2,3)28-23(27)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(25)26/h4-21H2,1-3H3,(H,25,26)

InChIKey

JUCDAUSILDWYOA-UHFFFAOYSA-N

Compound name

20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 601
Patents: 398.3396 Da
Monoisotopic Mass: 8.8
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]+	399.346876	210.5
[M+Na]+	421.328818	210.4
[M-H]-	397.332324	206.5
[M+NH4]+	416.373423	208.7
[M+K]+	437.302758	206.9
[M+H-H2O]+	381.336860	203.4
[M+HCOO]-	443.337801	217.1
[M+CH3COO]-	457.353451	224.9
[M+Na-2H]-	419.314266	206.2
[M]+	398.33905142	219.2
[M]-	398.34014858	219.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe