CID 86016008

13,15-triacontanedione

Structural Information

Molecular Formula

C₃₀H₅₈O₂

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC

InChI

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

InChIKey

YQBCWBGXIHUJSX-UHFFFAOYSA-N

Compound name

triacontane-13,15-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
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]+	451.45098	230.9
[M+Na]+	473.43292	236.4
[M-H]-	449.43642	213.6
[M+NH4]+	468.47752	229.4
[M+K]+	489.40686	222.4
[M+H-H2O]+	433.44096	222.0
[M+HCOO]-	495.44190	236.7
[M+CH3COO]-	509.45755	242.2
[M+Na-2H]-	471.41837	222.8
[M]+	450.44315	230.3
[M]-	450.44425	230.3

Literature stripe

literature stripe

Patent stripe

patents stripe