CID 13132095

Lumequic acid

Structural Information

Molecular Formula

C₃₀H₅₈O₂

SMILES

CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C30H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h9-10H,2-8,11-29H2,1H3,(H,31,32)/b10-9+

InChIKey

QXYCISFUJXCMSU-MDZDMXLPSA-N

Compound name

(E)-triacont-21-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 450.4437 Da
Monoisotopic Mass: 13.0
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]+	451.45098	228.1
[M+Na]+	473.43292	231.9
[M+NH4]+	468.47752	227.7
[M+K]+	489.40686	229.4
[M-H]-	449.43642	213.3
[M+Na-2H]-	471.41837	224.9
[M]+	450.44315	225.1
[M]-	450.44425	225.1

Literature stripe

literature stripe

Patent stripe

patents stripe