CID 11749770

Heptacosan-10-one

Structural Information

Molecular Formula

C₂₇H₅₄O

SMILES

CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC

InChI

InChI=1S/C27H54O/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-27(28)25-23-21-19-10-8-6-4-2/h3-26H2,1-2H3

InChIKey

BDRZUARQSWNWBO-UHFFFAOYSA-N

Compound name

heptacosan-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 394.41748 Da
Monoisotopic Mass: 12.4
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]+	395.42476	215.7
[M+Na]+	417.40670	214.3
[M-H]-	393.41020	212.0
[M+NH4]+	412.45130	227.2
[M+K]+	433.38064	208.8
[M+H-H2O]+	377.41474	207.4
[M+HCOO]-	439.41568	231.9
[M+CH3COO]-	453.43133	231.9
[M+Na-2H]-	415.39215	210.3
[M]+	394.41693	225.1
[M]-	394.41803	225.1

Literature stripe

literature stripe

Patent stripe

patents stripe