CID 85983619

Tritriacontan-12-one

Structural Information

Molecular Formula

C₃₃H₆₆O

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCC

InChI

InChI=1S/C33H66O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-33(34)31-29-27-25-23-12-10-8-6-4-2/h3-32H2,1-2H3

InChIKey

WGQLFPSVSBJCCT-UHFFFAOYSA-N

Compound name

tritriacontan-12-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 478.51135 Da
Monoisotopic Mass: 15.7
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]+	479.51863	241.3
[M+Na]+	501.50057	247.8
[M-H]-	477.50407	222.0
[M+NH4]+	496.54517	239.1
[M+K]+	517.47451	230.3
[M+H-H2O]+	461.50861	231.8
[M+HCOO]-	523.50955	249.4
[M+CH3COO]-	537.52520	249.2
[M+Na-2H]-	499.48602	232.7
[M]+	478.51080	242.7
[M]-	478.51190	242.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.