PubChemLite - Nevirapin 2,4-disubstituted deriv. 13a (C27H24N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3CC4=CC=CC=C4)C5=CC(=CC=C5)OC

InChI

InChI=1S/C27H24N4O2/c1-3-31-25-22(13-8-14-28-25)27(32)30-24-20(15-18-9-5-4-6-10-18)17-23(29-26(24)31)19-11-7-12-21(16-19)33-2/h4-14,16-17H,3,15H2,1-2H3,(H,30,32)

InChIKey

QFTUIFCNYGRQIW-UHFFFAOYSA-N

Compound name

7-benzyl-2-ethyl-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]+	437.19718	215.2
[M+Na]+	459.17912	223.5
[M-H]-	435.18262	221.2
[M+NH4]+	454.22372	220.0
[M+K]+	475.15306	218.9
[M+H-H2O]+	419.18716	202.0
[M+HCOO]-	481.18810	227.3
[M+CH3COO]-	495.20375	221.6
[M+Na-2H]-	457.16457	218.0
[M]+	436.18935	213.1
[M]-	436.19045	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19718

215.2

[M+Na]+

459.17912

223.5

[M-H]-

435.18262

221.2

[M+NH4]+

454.22372

220.0

[M+K]+

475.15306

218.9

[M+H-H2O]+

419.18716

202.0

[M+HCOO]-

481.18810

227.3

[M+CH3COO]-

495.20375

221.6

[M+Na-2H]-

457.16457

218.0

[M]+

436.18935

213.1

[M]-

436.19045

213.1

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. 13a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe