CID 10595435

780729-32-0

Structural Information

Molecular Formula

C₂₁H₃₇NO₂

SMILES

CCCCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N

InChI

InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(22,17-23)18-24/h11-14,23-24H,2-10,15-18,22H2,1H3

InChIKey

JXAKCYOWWFCUAR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 335.28244 Da
Monoisotopic Mass: 5.2
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]+	336.28972	189.5
[M+Na]+	358.27166	191.2
[M-H]-	334.27516	187.9
[M+NH4]+	353.31626	201.5
[M+K]+	374.24560	185.8
[M+H-H2O]+	318.27970	182.1
[M+HCOO]-	380.28064	206.2
[M+CH3COO]-	394.29629	212.2
[M+Na-2H]-	356.25711	189.7
[M]+	335.28189	191.0
[M]-	335.28299	191.0

Literature stripe

literature stripe

Patent stripe

patents stripe