PubChemLite - Nevirapin 4-substituted deriv. 4f (C24H24N4O2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COCCCC5=CC=CC=C5

InChI

InChI=1S/C24H24N4O2/c29-24-20-9-4-13-25-22(20)28(19-10-11-19)23-21(27-24)18(12-14-26-23)16-30-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,12-14,19H,5,8,10-11,15-16H2,(H,27,29)

InChIKey

MCTDJTKJCJZJTG-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-(3-phenylpropoxymethyl)-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]+	401.19718	206.0
[M+Na]+	423.17912	214.0
[M-H]-	399.18262	211.1
[M+NH4]+	418.22372	207.9
[M+K]+	439.15306	209.1
[M+H-H2O]+	383.18716	194.0
[M+HCOO]-	445.18810	218.9
[M+CH3COO]-	459.20375	212.1
[M+Na-2H]-	421.16457	209.0
[M]+	400.18935	205.4
[M]-	400.19045	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.19718

206.0

[M+Na]+

423.17912

214.0

[M-H]-

399.18262

211.1

[M+NH4]+

418.22372

207.9

[M+K]+

439.15306

209.1

[M+H-H2O]+

383.18716

194.0

[M+HCOO]-

445.18810

218.9

[M+CH3COO]-

459.20375

212.1

[M+Na-2H]-

421.16457

209.0

[M]+

400.18935

205.4

[M]-

400.19045

205.4

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. 4f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe