CID 70095

Octadecanedioic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O

InChI

InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)

InChIKey

BNJOQKFENDDGSC-UHFFFAOYSA-N

Compound name

octadecanedioic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 20264
Patents: 314.2457 Da
Monoisotopic Mass: 6.4
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]+	315.25298	184.1
[M+Na]+	337.23492	185.4
[M-H]-	313.23842	179.3
[M+NH4]+	332.27952	197.0
[M+K]+	353.20886	181.9
[M+H-H2O]+	297.24296	177.4
[M+HCOO]-	359.24390	200.2
[M+CH3COO]-	373.25955	205.7
[M+Na-2H]-	335.22037	181.3
[M]+	314.24515	189.1
[M]-	314.24625	189.1

Literature stripe

literature stripe

Patent stripe

patents stripe