CID 85690

3-methylheptacosane

Structural Information

Molecular Formula

C₂₈H₅₈

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3

InChIKey

NTRHFQVDDLHZMZ-UHFFFAOYSA-N

Compound name

3-methylheptacosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 28
Patents: 394.45386 Da
Monoisotopic Mass: 15.1
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]+	395.461136	218.7
[M+Na]+	417.443078	216.5
[M-H]-	393.446584	214.7
[M+NH4]+	412.487683	230.3
[M+K]+	433.417018	210.9
[M+H-H2O]+	377.451120	210.3
[M+HCOO]-	439.452061	234.1
[M+CH3COO]-	453.467711	233.9
[M+Na-2H]-	415.428526	212.6
[M]+	394.45331142	227.6
[M]-	394.45440858	227.6

Literature stripe

literature stripe

Patent stripe

patents stripe