PubChemLite - Nevirapin 4-substituted deriv. 4e (C23H22N4O2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COCCC5=CC=CC=C5

InChI

InChI=1S/C23H22N4O2/c28-23-19-7-4-12-24-21(19)27(18-8-9-18)22-20(26-23)17(10-13-25-22)15-29-14-11-16-5-2-1-3-6-16/h1-7,10,12-13,18H,8-9,11,14-15H2,(H,26,28)

InChIKey

UNVYLNFOQJGLJT-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-(2-phenylethoxymethyl)-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]+	387.18158	202.3
[M+Na]+	409.16352	210.7
[M-H]-	385.16702	207.6
[M+NH4]+	404.20812	204.7
[M+K]+	425.13746	206.0
[M+H-H2O]+	369.17156	190.5
[M+HCOO]-	431.17250	215.5
[M+CH3COO]-	445.18815	208.7
[M+Na-2H]-	407.14897	205.8
[M]+	386.17375	201.4
[M]-	386.17485	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18158

202.3

[M+Na]+

409.16352

210.7

[M-H]-

385.16702

207.6

[M+NH4]+

404.20812

204.7

[M+K]+

425.13746

206.0

[M+H-H2O]+

369.17156

190.5

[M+HCOO]-

431.17250

215.5

[M+CH3COO]-

445.18815

208.7

[M+Na-2H]-

407.14897

205.8

[M]+

386.17375

201.4

[M]-

386.17485

201.4

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. 4e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe