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	197.2
[M+Na]+	427.17406	205.9
[M-H]-	403.17756	202.1
[M+NH4]+	422.21866	205.7
[M+K]+	443.14800	198.8
[M+H-H2O]+	387.18210	180.9
[M+HCOO]-	449.18304	211.4
[M+CH3COO]-	463.19869	204.4
[M+Na-2H]-	425.15951	195.0
[M]+	404.18429	194.3
[M]-	404.18539	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19212

197.2

[M+Na]+

427.17406

205.9

[M-H]-

403.17756

202.1

[M+NH4]+

422.21866

205.7

[M+K]+

443.14800

198.8

[M+H-H2O]+

387.18210

180.9

[M+HCOO]-

449.18304

211.4

[M+CH3COO]-

463.19869

204.4

[M+Na-2H]-

425.15951

195.0

[M]+

404.18429

194.3

[M]-

404.18539

194.3

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