CID 16129483

Amiselimod

Structural Information

Molecular Formula

C₁₉H₃₀F₃NO₃

SMILES

CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F

InChI

InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3

InChIKey

JVCPIJKPAKAIIP-UHFFFAOYSA-N

Compound name

2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 607
Patents: 377.21777 Da
Monoisotopic Mass: 3.8
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]+	378.225046	191.8
[M+Na]+	400.206988	195.8
[M-H]-	376.210494	187.1
[M+NH4]+	395.251593	202.2
[M+K]+	416.180928	190.8
[M+H-H2O]+	360.215030	182.5
[M+HCOO]-	422.215971	204.6
[M+CH3COO]-	436.231621	217.5
[M+Na-2H]-	398.192436	191.6
[M]+	377.21722142	190.1
[M]-	377.21831858	190.1

Literature stripe

literature stripe

Patent stripe

patents stripe