PubChemLite - Nevirapin 2,4-disubstituted deriv. 13g (C27H24N4O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3COC4=CC=CC=C4)C5=CC(=CC=C5)OC

InChI

InChI=1S/C27H24N4O3/c1-3-31-25-22(13-8-14-28-25)27(32)30-24-19(17-34-20-10-5-4-6-11-20)16-23(29-26(24)31)18-9-7-12-21(15-18)33-2/h4-16H,3,17H2,1-2H3,(H,30,32)

InChIKey

TYDVPCBPUZHUSX-UHFFFAOYSA-N

Compound name

2-ethyl-5-(3-methoxyphenyl)-7-(phenoxymethyl)-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]+	453.19212	217.7
[M+Na]+	475.17406	225.7
[M-H]-	451.17756	223.7
[M+NH4]+	470.21866	221.7
[M+K]+	491.14800	222.1
[M+H-H2O]+	435.18210	204.3
[M+HCOO]-	497.18304	229.9
[M+CH3COO]-	511.19869	224.0
[M+Na-2H]-	473.15951	220.6
[M]+	452.18429	216.9
[M]-	452.18539	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19212

217.7

[M+Na]+

475.17406

225.7

[M-H]-

451.17756

223.7

[M+NH4]+

470.21866

221.7

[M+K]+

491.14800

222.1

[M+H-H2O]+

435.18210

204.3

[M+HCOO]-

497.18304

229.9

[M+CH3COO]-

511.19869

224.0

[M+Na-2H]-

473.15951

220.6

[M]+

452.18429

216.9

[M]-

452.18539

216.9

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. 13g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe