CID 14235516

10,12-heptacosanedione

Structural Information

Molecular Formula

C₂₇H₅₂O₂

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

InChI

InChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3

InChIKey

SMZYJVMNHONWKX-UHFFFAOYSA-N

Compound name

heptacosane-10,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 408.39673 Da
Monoisotopic Mass: 11.2
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]+	409.404006	217.9
[M+Na]+	431.385948	216.6
[M-H]-	407.389454	214.3
[M+NH4]+	426.430553	218.6
[M+K]+	447.359888	211.4
[M+H-H2O]+	391.393990	209.6
[M+HCOO]-	453.394931	226.9
[M+CH3COO]-	467.410581	233.5
[M+Na-2H]-	429.371396	211.3
[M]+	408.39618142	227.4
[M]-	408.39727858	227.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.