CID 2758733

5,7-eicosadiynoic acid

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

CCCCCCCCCCCCC#CC#CCCCC(=O)O

InChI

InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-12,17-19H2,1H3,(H,21,22)

InChIKey

HFELYOMSJFEHGV-UHFFFAOYSA-N

Compound name

icosa-5,7-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 304.24023 Da
Monoisotopic Mass: 7.4
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]+	305.247506	173.3
[M+Na]+	327.229448	179.9
[M-H]-	303.232954	172.3
[M+NH4]+	322.274053	183.1
[M+K]+	343.203388	174.9
[M+H-H2O]+	287.237490	159.3
[M+HCOO]-	349.238431	179.9
[M+CH3COO]-	363.254081	223.5
[M+Na-2H]-	325.214896	171.2
[M]+	304.23968142	168.3
[M]-	304.24077858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe