CID 6428627

13-methyloctacosane

Structural Information

Molecular Formula

C₂₉H₆₀

SMILES

CCCCCCCCCCCCCCCC(C)CCCCCCCCCCCC

InChI

InChI=1S/C29H60/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-29(3)27-25-23-21-19-15-13-11-9-7-5-2/h29H,4-28H2,1-3H3

InChIKey

LWQCUHJKWNBDGI-UHFFFAOYSA-N

Compound name

13-methyloctacosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 408.4695 Da
Monoisotopic Mass: 15.6
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]+	409.47678	223.0
[M+Na]+	431.45872	220.4
[M-H]-	407.46222	218.8
[M+NH4]+	426.50332	234.0
[M+K]+	447.43266	214.5
[M+H-H2O]+	391.46676	214.4
[M+HCOO]-	453.46770	238.0
[M+CH3COO]-	467.48335	236.8
[M+Na-2H]-	429.44417	216.4
[M]+	408.46895	232.3
[M]-	408.47005	232.3

Literature stripe

literature stripe

Patent stripe

patents stripe