CID 10808283

746594-44-5

Structural Information

Molecular Formula

C₂₀H₃₅NO₂

SMILES

CCCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N

InChI

InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23/h10-13,22-23H,2-9,14-17,21H2,1H3

InChIKey

ZHIYCKDBZCXAQL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 54
Patents: 321.26678 Da
Monoisotopic Mass: 4.7
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]+	322.27406	185.2
[M+Na]+	344.25600	187.3
[M-H]-	320.25950	183.8
[M+NH4]+	339.30060	197.7
[M+K]+	360.22994	182.1
[M+H-H2O]+	304.26404	178.0
[M+HCOO]-	366.26498	202.2
[M+CH3COO]-	380.28063	209.2
[M+Na-2H]-	342.24145	185.8
[M]+	321.26623	186.3
[M]-	321.26733	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe