CID 90733703

Butanedioic acid, 2-methylene-, mono(isooctadecyl) ester

Structural Information

Molecular Formula

C₂₃H₄₂O₄

SMILES

CC(C)CCCCCCCCCCCCCCCOC(=O)C(=C)CC(=O)O

InChI

InChI=1S/C23H42O4/c1-20(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-23(26)21(3)19-22(24)25/h20H,3-19H2,1-2H3,(H,24,25)

InChIKey

HUUFRCKAXNTQJC-UHFFFAOYSA-N

Compound name

3-(16-methylheptadecoxycarbonyl)but-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 382.30832 Da
Monoisotopic Mass: 8.7
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]+	383.315596	205.4
[M+Na]+	405.297538	205.1
[M-H]-	381.301044	201.3
[M+NH4]+	400.342143	207.3
[M+K]+	421.271478	201.6
[M+H-H2O]+	365.305580	198.1
[M+HCOO]-	427.306521	209.0
[M+CH3COO]-	441.322171	223.1
[M+Na-2H]-	403.282986	198.1
[M]+	382.30777142	212.2
[M]-	382.30886858	212.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe