CID 21629652

Chembl476878

Structural Information

Molecular Formula

C₁₈H₂₈O₄

SMILES

C(CCCCCCC(=O)O)CCCCCC#C/C=C/C(=O)O

InChI

InChI=1S/C18H28O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h14,16H,1-9,11,13,15H2,(H,19,20)(H,21,22)/b16-14+

InChIKey

PABFFLLJEGWXPY-JQIJEIRASA-N

Compound name

(E)-octadec-2-en-4-ynedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 308.19876 Da
Monoisotopic Mass: 5.6
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]+	309.20604	175.5
[M+Na]+	331.18798	180.4
[M-H]-	307.19148	171.1
[M+NH4]+	326.23258	187.5
[M+K]+	347.16192	175.6
[M+H-H2O]+	291.19602	163.6
[M+HCOO]-	353.19696	187.3
[M+CH3COO]-	367.21261	207.3
[M+Na-2H]-	329.17343	173.0
[M]+	308.19821	173.5
[M]-	308.19931	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe