CID 10853851

745767-97-9

Structural Information

Molecular Formula

C₁₈H₃₁NO₂

SMILES

CCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N

InChI

InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21/h8-11,20-21H,2-7,12-15,19H2,1H3

InChIKey

ZCQGLIFMOHCDGN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 293.23547 Da
Monoisotopic Mass: 3.6
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]+	294.24275	176.3
[M+Na]+	316.22469	179.4
[M-H]-	292.22819	175.4
[M+NH4]+	311.26929	190.0
[M+K]+	332.19863	174.6
[M+H-H2O]+	276.23273	169.5
[M+HCOO]-	338.23367	194.1
[M+CH3COO]-	352.24932	203.2
[M+Na-2H]-	314.21014	178.0
[M]+	293.23492	176.7
[M]-	293.23602	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe