PubChemLite - Nevirapin 4-substituted deriv. 4u (C21H19N5O2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COC5=CC=C(C=C5)N

InChI

InChI=1S/C21H19N5O2/c22-14-3-7-16(8-4-14)28-12-13-9-11-24-20-18(13)25-21(27)17-2-1-10-23-19(17)26(20)15-5-6-15/h1-4,7-11,15H,5-6,12,22H2,(H,25,27)

InChIKey

HMFISEFPXWCELJ-UHFFFAOYSA-N

Compound name

7-[(4-aminophenoxy)methyl]-2-cyclopropyl-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]+	374.16115	197.6
[M+Na]+	396.14309	207.1
[M-H]-	372.14659	203.4
[M+NH4]+	391.18769	200.4
[M+K]+	412.11703	202.7
[M+H-H2O]+	356.15113	186.4
[M+HCOO]-	418.15207	212.0
[M+CH3COO]-	432.16772	204.6
[M+Na-2H]-	394.12854	201.5
[M]+	373.15332	195.6
[M]-	373.15442	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.16115

197.6

[M+Na]+

396.14309

207.1

[M-H]-

372.14659

203.4

[M+NH4]+

391.18769

200.4

[M+K]+

412.11703

202.7

[M+H-H2O]+

356.15113

186.4

[M+HCOO]-

418.15207

212.0

[M+CH3COO]-

432.16772

204.6

[M+Na-2H]-

394.12854

201.5

[M]+

373.15332

195.6

[M]-

373.15442

195.6

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. 4u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe