PubChemLite - Nevirapin 4-substituted deriv. 4t (C21H17ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COC5=CC=CC=C5Cl

InChI

InChI=1S/C21H17ClN4O2/c22-16-5-1-2-6-17(16)28-12-13-9-11-24-20-18(13)25-21(27)15-4-3-10-23-19(15)26(20)14-7-8-14/h1-6,9-11,14H,7-8,12H2,(H,25,27)

InChIKey

BWGVLNTWNOZOPX-UHFFFAOYSA-N

Compound name

7-[(2-chlorophenoxy)methyl]-2-cyclopropyl-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]+	393.11128	198.1
[M+Na]+	415.09322	209.2
[M-H]-	391.09672	203.4
[M+NH4]+	410.13782	201.4
[M+K]+	431.06716	204.2
[M+H-H2O]+	375.10126	186.2
[M+HCOO]-	437.10220	207.8
[M+CH3COO]-	451.11785	205.4
[M+Na-2H]-	413.07867	201.6
[M]+	392.10345	198.9
[M]-	392.10455	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.11128

198.1

[M+Na]+

415.09322

209.2

[M-H]-

391.09672

203.4

[M+NH4]+

410.13782

201.4

[M+K]+

431.06716

204.2

[M+H-H2O]+

375.10126

186.2

[M+HCOO]-

437.10220

207.8

[M+CH3COO]-

451.11785

205.4

[M+Na-2H]-

413.07867

201.6

[M]+

392.10345

198.9

[M]-

392.10455

198.9

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. 4t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe