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

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)CC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5)O

InChI

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

InChIKey

ZBRYMJQGTZVHEN-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[(2-hydroxy-4-methylphenyl)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	199.6
[M+Na]+	395.14785	209.7
[M-H]-	371.15135	204.8
[M+NH4]+	390.19245	202.5
[M+K]+	411.12179	204.7
[M+H-H2O]+	355.15589	188.8
[M+HCOO]-	417.15683	211.8
[M+CH3COO]-	431.17248	206.5
[M+Na-2H]-	393.13330	201.9
[M]+	372.15808	197.9
[M]-	372.15918	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.16591

199.6

[M+Na]+

395.14785

209.7

[M-H]-

371.15135

204.8

[M+NH4]+

390.19245

202.5

[M+K]+

411.12179

204.7

[M+H-H2O]+

355.15589

188.8

[M+HCOO]-

417.15683

211.8

[M+CH3COO]-

431.17248

206.5

[M+Na-2H]-

393.13330

201.9

[M]+

372.15808

197.9

[M]-

372.15918

197.9

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. 4ac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe