CID 85742837

28-methyl-27-nonacosenoic acid

Structural Information

Molecular Formula

C₃₀H₅₈O₂

SMILES

CC(=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C

InChI

InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)

InChIKey

ZMHHQHCAPNQNJR-UHFFFAOYSA-N

Compound name

28-methylnonacos-27-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 450.4437 Da
Monoisotopic Mass: 13.9
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]+	451.450976	231.1
[M+Na]+	473.432918	228.1
[M-H]-	449.436424	213.3
[M+NH4]+	468.477523	227.0
[M+K]+	489.406858	221.4
[M+H-H2O]+	433.440960	222.5
[M+HCOO]-	495.441901	234.9
[M+CH3COO]-	509.457551	239.0
[M+Na-2H]-	471.418366	222.5
[M]+	450.44315142	228.8
[M]-	450.44424858	228.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.