PubChemLite - Nevirapin 2,4-disubstituted deriv. 13e (C21H20N4O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3CO)C4=CC(=CC=C4)OC

InChI

InChI=1S/C21H20N4O3/c1-3-25-19-16(8-5-9-22-19)21(27)24-18-14(12-26)11-17(23-20(18)25)13-6-4-7-15(10-13)28-2/h4-11,26H,3,12H2,1-2H3,(H,24,27)

InChIKey

ZNKSHDABFQKUJZ-UHFFFAOYSA-N

Compound name

2-ethyl-7-(hydroxymethyl)-5-(3-methoxyphenyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-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]+	377.16081	195.2
[M+Na]+	399.14275	204.3
[M-H]-	375.14625	197.8
[M+NH4]+	394.18735	202.4
[M+K]+	415.11669	201.6
[M+H-H2O]+	359.15079	184.0
[M+HCOO]-	421.15173	207.2
[M+CH3COO]-	435.16738	202.8
[M+Na-2H]-	397.12820	198.8
[M]+	376.15298	193.9
[M]-	376.15408	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.16081

195.2

[M+Na]+

399.14275

204.3

[M-H]-

375.14625

197.8

[M+NH4]+

394.18735

202.4

[M+K]+

415.11669

201.6

[M+H-H2O]+

359.15079

184.0

[M+HCOO]-

421.15173

207.2

[M+CH3COO]-

435.16738

202.8

[M+Na-2H]-

397.12820

198.8

[M]+

376.15298

193.9

[M]-

376.15408

193.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nevirapin 2,4-disubstituted deriv. 13e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe