CID 527072

7-methylnonacosane

Structural Information

Molecular Formula

C₃₀H₆₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCC

InChI

InChI=1S/C30H62/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-30(3)28-26-9-7-5-2/h30H,4-29H2,1-3H3

InChIKey

YWNHSHLIXCZRHQ-UHFFFAOYSA-N

Compound name

7-methylnonacosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 422.48514 Da
Monoisotopic Mass: 16.2
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]+	423.49242	227.2
[M+Na]+	445.47436	224.3
[M-H]-	421.47786	222.9
[M+NH4]+	440.51896	228.9
[M+K]+	461.44830	218.1
[M+H-H2O]+	405.48240	218.5
[M+HCOO]-	467.48334	242.0
[M+CH3COO]-	481.49899	239.7
[M+Na-2H]-	443.45981	220.2
[M]+	422.48459	237.0
[M]-	422.48569	237.0

Literature stripe

literature stripe

Patent stripe

patents stripe