PubChemLite - Nevirapin 4-substituted deriv. 4v (C23H23N5O2)

Structural Information

Molecular Formula

SMILES

CCNC1=CC=C(C=C1)OCC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5

InChI

InChI=1S/C23H23N5O2/c1-2-24-16-5-9-18(10-6-16)30-14-15-11-13-26-22-20(15)27-23(29)19-4-3-12-25-21(19)28(22)17-7-8-17/h3-6,9-13,17,24H,2,7-8,14H2,1H3,(H,27,29)

InChIKey

IXGCBTOXTADCJH-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[[4-(ethylamino)phenoxy]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]+	402.19246	205.5
[M+Na]+	424.17440	214.0
[M-H]-	400.17790	211.3
[M+NH4]+	419.21900	207.4
[M+K]+	440.14834	209.5
[M+H-H2O]+	384.18244	193.8
[M+HCOO]-	446.18338	219.7
[M+CH3COO]-	460.19903	211.9
[M+Na-2H]-	422.15985	209.2
[M]+	401.18463	204.7
[M]-	401.18573	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.19246

205.5

[M+Na]+

424.17440

214.0

[M-H]-

400.17790

211.3

[M+NH4]+

419.21900

207.4

[M+K]+

440.14834

209.5

[M+H-H2O]+

384.18244

193.8

[M+HCOO]-

446.18338

219.7

[M+CH3COO]-

460.19903

211.9

[M+Na-2H]-

422.15985

209.2

[M]+

401.18463

204.7

[M]-

401.18573

204.7

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. 4v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe