PubChemLite - Lemborexant (C22H20F2N4O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C

InChI

InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1

InChIKey

MUGXRYIUWFITCP-PGRDOPGGSA-N

Compound name

(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide

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]+	411.16271	200.3
[M+Na]+	433.14465	210.5
[M-H]-	409.14815	207.1
[M+NH4]+	428.18925	203.7
[M+K]+	449.11859	203.3
[M+H-H2O]+	393.15269	187.3
[M+HCOO]-	455.15363	218.1
[M+CH3COO]-	469.16928	208.3
[M+Na-2H]-	431.13010	202.1
[M]+	410.15488	202.7
[M]-	410.15598	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.16271

200.3

[M+Na]+

433.14465

210.5

[M-H]-

409.14815

207.1

[M+NH4]+

428.18925

203.7

[M+K]+

449.11859

203.3

[M+H-H2O]+

393.15269

187.3

[M+HCOO]-

455.15363

218.1

[M+CH3COO]-

469.16928

208.3

[M+Na-2H]-

431.13010

202.1

[M]+

410.15488

202.7

[M]-

410.15598

202.7

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

Lemborexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe