PubChemLite - Nevirapin 4-substituted deriv. 4y (C21H17N5O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O4/c27-21-17-2-1-10-22-19(17)25(14-3-4-14)20-18(24-21)13(9-11-23-20)12-30-16-7-5-15(6-8-16)26(28)29/h1-2,5-11,14H,3-4,12H2,(H,24,27)

InChIKey

SCKIIHAKGWQILD-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[(4-nitrophenoxy)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]+	404.13533	199.6
[M+Na]+	426.11727	207.0
[M-H]-	402.12077	205.7
[M+NH4]+	421.16187	200.5
[M+K]+	442.09121	200.0
[M+H-H2O]+	386.12531	192.0
[M+HCOO]-	448.12625	214.1
[M+CH3COO]-	462.14190	218.3
[M+Na-2H]-	424.10272	206.0
[M]+	403.12750	197.0
[M]-	403.12860	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.13533

199.6

[M+Na]+

426.11727

207.0

[M-H]-

402.12077

205.7

[M+NH4]+

421.16187

200.5

[M+K]+

442.09121

200.0

[M+H-H2O]+

386.12531

192.0

[M+HCOO]-

448.12625

214.1

[M+CH3COO]-

462.14190

218.3

[M+Na-2H]-

424.10272

206.0

[M]+

403.12750

197.0

[M]-

403.12860

197.0

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. 4y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe