CID 547869

2-tritriacontanone

Structural Information

Molecular Formula

C₃₃H₆₆O

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

InChI

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

InChIKey

NJPSQBXYMKTWBI-UHFFFAOYSA-N

Compound name

tritriacontan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 478.51135 Da
Monoisotopic Mass: 16.0
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

patents stripe