CID 71625129

Des(octyl)hexyl fingolimod

Structural Information

Molecular Formula

C₁₇H₂₉NO₂

SMILES

CCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N

InChI

InChI=1S/C17H29NO2/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17(18,13-19)14-20/h7-10,19-20H,2-6,11-14,18H2,1H3

InChIKey

RJIZHSCCANOPCD-UHFFFAOYSA-N

Compound name

2-amino-2-[2-(4-hexylphenyl)ethyl]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 279.21982 Da
Monoisotopic Mass: 3.1
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]+	280.22710	171.9
[M+Na]+	302.20904	175.4
[M-H]-	278.21254	171.1
[M+NH4]+	297.25364	186.2
[M+K]+	318.18298	170.8
[M+H-H2O]+	262.21708	165.3
[M+HCOO]-	324.21802	190.0
[M+CH3COO]-	338.23367	200.2
[M+Na-2H]-	300.19449	174.1
[M]+	279.21927	171.9
[M]-	279.22037	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe