CID 182185

Hentriacontan-2-one

Structural Information

Molecular Formula

C₃₁H₆₂O

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

InChI

InChI=1S/C31H62O/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(2)32/h3-30H2,1-2H3

InChIKey

KTGKDWJBRNYLBP-UHFFFAOYSA-N

Compound name

hentriacontan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 76
Patents: 450.48007 Da
Monoisotopic Mass: 14.9
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]+	451.48735	232.9
[M+Na]+	473.46929	229.8
[M-H]-	449.47279	228.3
[M+NH4]+	468.51389	232.0
[M+K]+	489.44323	223.2
[M+H-H2O]+	433.47733	223.8
[M+HCOO]-	495.47827	243.0
[M+CH3COO]-	509.49392	243.5
[M+Na-2H]-	471.45474	225.4
[M]+	450.47952	243.7
[M]-	450.48062	243.7

Literature stripe

literature stripe

Patent stripe

patents stripe