PubChemLite - Ozanimod (C23H24N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N

InChI

InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1

InChIKey

XRVDGNKRPOAQTN-FQEVSTJZSA-N

Compound name

5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

Related CIDs

2D Structure

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]+	405.19212	199.6
[M+Na]+	427.17406	210.8
[M+NH4]+	422.21866	202.2
[M+K]+	443.14800	204.5
[M-H]-	403.17756	197.1
[M+Na-2H]-	425.15951	201.4
[M]+	404.18429	199.6
[M]-	404.18539	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19212

199.6

[M+Na]+

427.17406

210.8

[M+NH4]+

422.21866

202.2

[M+K]+

443.14800

204.5

[M-H]-

403.17756

197.1

[M+Na-2H]-

425.15951

201.4

[M]+

404.18429

199.6

[M]-

404.18539

199.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ozanimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe