CID 15291111

3s,13r-dimethylheptadecane

Structural Information

Molecular Formula

C₁₉H₄₀

SMILES

CCCC[C@@H](C)CCCCCCCCC[C@@H](C)CC

InChI

InChI=1S/C19H40/c1-5-7-15-19(4)17-14-12-10-8-9-11-13-16-18(3)6-2/h18-19H,5-17H2,1-4H3/t18-,19+/m0/s1

InChIKey

SHJISVVEHWFONS-RBUKOAKNSA-N

Compound name

(3S,13R)-3,13-dimethylheptadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 268.313 Da
Monoisotopic Mass: 9.9
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]+	269.32028	179.5
[M+Na]+	291.30222	180.9
[M-H]-	267.30572	177.6
[M+NH4]+	286.34682	196.3
[M+K]+	307.27616	178.2
[M+H-H2O]+	251.31026	173.0
[M+HCOO]-	313.31120	197.0
[M+CH3COO]-	327.32685	208.2
[M+Na-2H]-	289.28767	177.0
[M]+	268.31245	184.4
[M]-	268.31355	184.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.