CID 11142379

13481-97-5

Structural Information

Molecular Formula

C₂₀H₃₆O₄

SMILES

COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OC

InChI

InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3/b4-3+

InChIKey

HGGLIXDRUINGBB-ONEGZZNKSA-N

Compound name

dimethyl (E)-octadec-9-enedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 567
Patents: 340.26135 Da
Monoisotopic Mass: 6.2
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	191.3
[M+Na]+	363.250568	193.2
[M-H]-	339.254074	189.2
[M+NH4]+	358.295173	204.9
[M+K]+	379.224508	190.4
[M+H-H2O]+	323.258610	184.0
[M+HCOO]-	385.259551	210.1
[M+CH3COO]-	399.275201	213.9
[M+Na-2H]-	361.236016	188.6
[M]+	340.26080142	200.1
[M]-	340.26189858	200.1

Literature stripe

literature stripe

Patent stripe

patents stripe