PubChemLite - Nevirapin 2,4-disubstituted deriv. 13c (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C4OCCCO4)C5=CC(=CC=C5)OC

InChI

InChI=1S/C24H24N4O4/c1-3-28-21-17(9-5-10-25-21)23(29)27-20-18(24-31-11-6-12-32-24)14-19(26-22(20)28)15-7-4-8-16(13-15)30-2/h4-5,7-10,13-14,24H,3,6,11-12H2,1-2H3,(H,27,29)

InChIKey

LAHXXIPZWMYMRB-UHFFFAOYSA-N

Compound name

7-(1,3-dioxan-2-yl)-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]+	433.18703	209.8
[M+Na]+	455.16897	216.7
[M-H]-	431.17247	216.4
[M+NH4]+	450.21357	211.9
[M+K]+	471.14291	216.1
[M+H-H2O]+	415.17701	196.2
[M+HCOO]-	477.17795	217.5
[M+CH3COO]-	491.19360	215.9
[M+Na-2H]-	453.15442	211.6
[M]+	432.17920	206.7
[M]-	432.18030	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

209.8

[M+Na]+

455.16897

216.7

[M-H]-

431.17247

216.4

[M+NH4]+

450.21357

211.9

[M+K]+

471.14291

216.1

[M+H-H2O]+

415.17701

196.2

[M+HCOO]-

477.17795

217.5

[M+CH3COO]-

491.19360

215.9

[M+Na-2H]-

453.15442

211.6

[M]+

432.17920

206.7

[M]-

432.18030

206.8

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. 13c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe