CID 57219579

7,9-triacontanedione

Structural Information

Molecular Formula

C₃₀H₅₈O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC

InChI

InChI=1S/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3

InChIKey

KUWSHTWTAAEVLN-UHFFFAOYSA-N

Compound name

triacontane-7,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 450.4437 Da
Monoisotopic Mass: 12.8
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	230.9
[M+Na]+	473.432918	236.4
[M-H]-	449.436424	213.6
[M+NH4]+	468.477523	229.4
[M+K]+	489.406858	222.4
[M+H-H2O]+	433.440960	222.0
[M+HCOO]-	495.441901	236.7
[M+CH3COO]-	509.457551	242.2
[M+Na-2H]-	471.418366	222.8
[M]+	450.44315142	230.3
[M]-	450.44424858	230.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe