CID 27282473

18-(tert-butoxy)-18-oxooctadecanoic acid

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C22H42O4/c1-22(2,3)26-21(25)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(23)24/h4-19H2,1-3H3,(H,23,24)

InChIKey

WDUQJXKBWRNMKI-UHFFFAOYSA-N

Compound name

18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1140
Patents: 370.30832 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]+	371.315596	201.6
[M+Na]+	393.297538	202.4
[M-H]-	369.301044	198.0
[M+NH4]+	388.342143	201.4
[M+K]+	409.271478	199.3
[M+H-H2O]+	353.305580	194.9
[M+HCOO]-	415.306521	210.5
[M+CH3COO]-	429.322171	219.1
[M+Na-2H]-	391.282986	198.3
[M]+	370.30777142	209.6
[M]-	370.30886858	209.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe