PubChemLite - Nevirapin 4-substituted deriv. 4x (C22H17N5O2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COC5=CC=C(C=C5)C#N

InChI

InChI=1S/C22H17N5O2/c23-12-14-3-7-17(8-4-14)29-13-15-9-11-25-21-19(15)26-22(28)18-2-1-10-24-20(18)27(21)16-5-6-16/h1-4,7-11,16H,5-6,13H2,(H,26,28)

InChIKey

HWSRBAVEDUKVGS-UHFFFAOYSA-N

Compound name

4-[(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)methoxy]benzonitrile

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]+	384.14548	195.8
[M+Na]+	406.12742	210.5
[M-H]-	382.13092	200.4
[M+NH4]+	401.17202	199.1
[M+K]+	422.10136	201.1
[M+H-H2O]+	366.13546	180.9
[M+HCOO]-	428.13640	207.6
[M+CH3COO]-	442.15205	202.7
[M+Na-2H]-	404.11287	199.8
[M]+	383.13765	191.4
[M]-	383.13875	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.14548

195.8

[M+Na]+

406.12742

210.5

[M-H]-

382.13092

200.4

[M+NH4]+

401.17202

199.1

[M+K]+

422.10136

201.1

[M+H-H2O]+

366.13546

180.9

[M+HCOO]-

428.13640

207.6

[M+CH3COO]-

442.15205

202.7

[M+Na-2H]-

404.11287

199.8

[M]+

383.13765

191.4

[M]-

383.13875

191.4

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. 4x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe