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

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)O)CC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5

InChI

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

InChIKey

LTOHQGYNEVCWEA-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[(2-hydroxy-5-methoxyphenyl)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	202.8
[M+Na]+	411.14275	212.6
[M-H]-	387.14625	207.9
[M+NH4]+	406.18735	205.0
[M+K]+	427.11669	208.2
[M+H-H2O]+	371.15079	191.8
[M+HCOO]-	433.15173	215.0
[M+CH3COO]-	447.16738	209.5
[M+Na-2H]-	409.12820	205.1
[M]+	388.15298	202.3
[M]-	388.15408	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16081

202.8

[M+Na]+

411.14275

212.6

[M-H]-

387.14625

207.9

[M+NH4]+

406.18735

205.0

[M+K]+

427.11669

208.2

[M+H-H2O]+

371.15079

191.8

[M+HCOO]-

433.15173

215.0

[M+CH3COO]-

447.16738

209.5

[M+Na-2H]-

409.12820

205.1

[M]+

388.15298

202.3

[M]-

388.15408

202.3

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. 4ab

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe