PubChemLite - Fazamorexant (C25H25FN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=NC=CC=N2)C(=O)N3[C@H]4CC[C@H]([C@@H]3CC4)COC5=NC=C(C=C5)F

InChI

InChI=1S/C25H25FN4O2/c1-16-3-8-20(24-27-11-2-12-28-24)21(13-16)25(31)30-19-6-4-17(22(30)9-7-19)15-32-23-10-5-18(26)14-29-23/h2-3,5,8,10-14,17,19,22H,4,6-7,9,15H2,1H3/t17-,19-,22-/m0/s1

InChIKey

PMJPLAGTPPVSRL-JLMWRMLUSA-N

Compound name

[(1S,2R,5S)-2-[(5-fluoropyridin-2-yl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-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]+	433.20345	207.1
[M+Na]+	455.18539	212.8
[M-H]-	431.18889	211.9
[M+NH4]+	450.22999	213.4
[M+K]+	471.15933	205.1
[M+H-H2O]+	415.19343	192.6
[M+HCOO]-	477.19437	217.4
[M+CH3COO]-	491.21002	213.2
[M+Na-2H]-	453.17084	205.0
[M]+	432.19562	204.3
[M]-	432.19672	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20345

207.1

[M+Na]+

455.18539

212.8

[M-H]-

431.18889

211.9

[M+NH4]+

450.22999

213.4

[M+K]+

471.15933

205.1

[M+H-H2O]+

415.19343

192.6

[M+HCOO]-

477.19437

217.4

[M+CH3COO]-

491.21002

213.2

[M+Na-2H]-

453.17084

205.0

[M]+

432.19562

204.3

[M]-

432.19672

204.3

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

Fazamorexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe