PubChemLite - Filorexant (C24H25FN4O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F

InChI

InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1

InChIKey

NPFDWHQSDBWQLH-QZTJIDSGSA-N

Compound name

[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

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]+	421.20345	206.4
[M+Na]+	443.18539	212.2
[M-H]-	419.18889	211.4
[M+NH4]+	438.22999	209.8
[M+K]+	459.15933	204.6
[M+H-H2O]+	403.19343	191.0
[M+HCOO]-	465.19437	218.0
[M+CH3COO]-	479.21002	212.6
[M+Na-2H]-	441.17084	205.3
[M]+	420.19562	203.1
[M]-	420.19672	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20345

206.4

[M+Na]+

443.18539

212.2

[M-H]-

419.18889

211.4

[M+NH4]+

438.22999

209.8

[M+K]+

459.15933

204.6

[M+H-H2O]+

403.19343

191.0

[M+HCOO]-

465.19437

218.0

[M+CH3COO]-

479.21002

212.6

[M+Na-2H]-

441.17084

205.3

[M]+

420.19562

203.1

[M]-

420.19672

203.1

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

Filorexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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