CID 6009745

Hexadecyl hydrogen maleate

Structural Information

Molecular Formula

C₂₀H₃₆O₄

SMILES

CCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O

InChI

InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22/h16-17H,2-15,18H2,1H3,(H,21,22)/b17-16+

InChIKey

YXIQOXQGELPIFQ-WUKNDPDISA-N

Compound name

(E)-4-hexadecoxy-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 289
Patents: 340.26135 Da
Monoisotopic Mass: 7.5
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]+	341.268626	191.4
[M+Na]+	363.250568	192.8
[M-H]-	339.254074	187.8
[M+NH4]+	358.295173	204.2
[M+K]+	379.224508	189.1
[M+H-H2O]+	323.258610	184.3
[M+HCOO]-	385.259551	208.7
[M+CH3COO]-	399.275201	212.0
[M+Na-2H]-	361.236016	188.2
[M]+	340.26080142	198.3
[M]-	340.26189858	198.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe