PubChemLite - Tegobuvir (C25H14F7N5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F

InChI

InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2

InChIKey

XBEQSQDCBSKCHJ-UHFFFAOYSA-N

Compound name

5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine

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]+	518.12108	196.5
[M+Na]+	540.10302	203.2
[M+NH4]+	535.14762	196.9
[M+K]+	556.07696	199.9
[M-H]-	516.10652	192.7
[M+Na-2H]-	538.08847	199.9
[M]+	517.11325	196.1
[M]-	517.11435	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.12108

196.5

[M+Na]+

540.10302

203.2

[M+NH4]+

535.14762

196.9

[M+K]+

556.07696

199.9

[M-H]-

516.10652

192.7

[M+Na-2H]-

538.08847

199.9

[M]+

517.11325

196.1

[M]-

517.11435

196.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tegobuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe