CID 91387927

13-pentylheptacosane

Structural Information

Molecular Formula

C₃₂H₆₆

SMILES

CCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCC

InChI

InChI=1S/C32H66/c1-4-7-10-12-14-16-18-19-21-23-25-28-31-32(29-26-9-6-3)30-27-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3

InChIKey

KMWYAPCFQNGPOI-UHFFFAOYSA-N

Compound name

13-pentylheptacosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 450.51645 Da
Monoisotopic Mass: 17.3
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]+	451.52373	235.7
[M+Na]+	473.50567	232.0
[M-H]-	449.50917	231.0
[M+NH4]+	468.55027	236.0
[M+K]+	489.47961	225.3
[M+H-H2O]+	433.51371	226.6
[M+HCOO]-	495.51465	246.8
[M+CH3COO]-	509.53030	245.5
[M+Na-2H]-	471.49112	227.6
[M]+	450.51590	246.2
[M]-	450.51700	246.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe