PubChemLite - Nevirapin 4-substituted deriv. 4w (C22H20N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)OCC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5

InChI

InChI=1S/C22H20N4O3/c1-28-16-6-8-17(9-7-16)29-13-14-10-12-24-21-19(14)25-22(27)18-3-2-11-23-20(18)26(21)15-4-5-15/h2-3,6-12,15H,4-5,13H2,1H3,(H,25,27)

InChIKey

GMMUQIXBLFIMTE-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[(4-methoxyphenoxy)methyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

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]+	389.16081	202.9
[M+Na]+	411.14275	212.3
[M-H]-	387.14625	208.8
[M+NH4]+	406.18735	205.4
[M+K]+	427.11669	208.4
[M+H-H2O]+	371.15079	191.3
[M+HCOO]-	433.15173	216.4
[M+CH3COO]-	447.16738	209.8
[M+Na-2H]-	409.12820	206.1
[M]+	388.15298	203.4
[M]-	388.15408	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16081

202.9

[M+Na]+

411.14275

212.3

[M-H]-

387.14625

208.8

[M+NH4]+

406.18735

205.4

[M+K]+

427.11669

208.4

[M+H-H2O]+

371.15079

191.3

[M+HCOO]-

433.15173

216.4

[M+CH3COO]-

447.16738

209.8

[M+Na-2H]-

409.12820

206.1

[M]+

388.15298

203.4

[M]-

388.15408

203.4

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

Nevirapin 4-substituted deriv. 4w

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe