PubChemLite - Nevirapin 4-substituted deriv. 4s (C21H18N4O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COC5=CC=CC=C5O

InChI

InChI=1S/C21H18N4O3/c26-16-5-1-2-6-17(16)28-12-13-9-11-23-20-18(13)24-21(27)15-4-3-10-22-19(15)25(20)14-7-8-14/h1-6,9-11,14,26H,7-8,12H2,(H,24,27)

InChIKey

VWHVOQANFNSYFT-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-[(2-hydroxyphenoxy)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]+	375.14516	197.7
[M+Na]+	397.12710	207.2
[M-H]-	373.13060	202.7
[M+NH4]+	392.17170	200.2
[M+K]+	413.10104	203.0
[M+H-H2O]+	357.13514	186.8
[M+HCOO]-	419.13608	210.3
[M+CH3COO]-	433.15173	204.6
[M+Na-2H]-	395.11255	201.3
[M]+	374.13733	196.6
[M]-	374.13843	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14516

197.7

[M+Na]+

397.12710

207.2

[M-H]-

373.13060

202.7

[M+NH4]+

392.17170

200.2

[M+K]+

413.10104

203.0

[M+H-H2O]+

357.13514

186.8

[M+HCOO]-

419.13608

210.3

[M+CH3COO]-

433.15173

204.6

[M+Na-2H]-

395.11255

201.3

[M]+

374.13733

196.6

[M]-

374.13843

196.6

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. 4s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe