CID 56936235

21-methyl-7-hentriacontanone

Structural Information

Molecular Formula

C₃₂H₆₄O

SMILES

CCCCCCCCCCC(C)CCCCCCCCCCCCCC(=O)CCCCCC

InChI

InChI=1S/C32H64O/c1-4-6-8-10-11-17-20-23-27-31(3)28-24-21-18-15-13-12-14-16-19-22-26-30-32(33)29-25-9-7-5-2/h31H,4-30H2,1-3H3

InChIKey

YNYSRWCPCRALCK-UHFFFAOYSA-N

Compound name

21-methylhentriacontan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 464.49573 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]+	465.503006	238.3
[M+Na]+	487.484948	234.6
[M-H]-	463.488454	219.7
[M+NH4]+	482.529553	236.4
[M+K]+	503.458888	228.3
[M+H-H2O]+	447.492990	229.2
[M+HCOO]-	509.493931	243.2
[M+CH3COO]-	523.509581	247.0
[M+Na-2H]-	485.470396	229.0
[M]+	464.49518142	238.6
[M]-	464.49627858	238.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.