PubChemLite - Nevirapin 4-substituted deriv. 4p (C22H20N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OCC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5

InChI

InChI=1S/C22H20N4O2/c1-14-5-2-3-7-18(14)28-13-15-10-12-24-21-19(15)25-22(27)17-6-4-11-23-20(17)26(21)16-8-9-16/h2-7,10-12,16H,8-9,13H2,1H3,(H,25,27)

InChIKey

NGBSYADTRKVTPO-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[(2-methylphenoxy)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]+	373.16591	199.8
[M+Na]+	395.14785	209.4
[M-H]-	371.15135	205.6
[M+NH4]+	390.19245	203.0
[M+K]+	411.12179	204.9
[M+H-H2O]+	355.15589	188.3
[M+HCOO]-	417.15683	213.2
[M+CH3COO]-	431.17248	206.9
[M+Na-2H]-	393.13330	202.9
[M]+	372.15808	199.0
[M]-	372.15918	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.16591

199.8

[M+Na]+

395.14785

209.4

[M-H]-

371.15135

205.6

[M+NH4]+

390.19245

203.0

[M+K]+

411.12179

204.9

[M+H-H2O]+

355.15589

188.3

[M+HCOO]-

417.15683

213.2

[M+CH3COO]-

431.17248

206.9

[M+Na-2H]-

393.13330

202.9

[M]+

372.15808

199.0

[M]-

372.15918

199.0

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. 4p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe