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	225.6
[M+Na]+	540.10302	237.5
[M-H]-	516.10652	225.2
[M+NH4]+	535.14762	227.3
[M+K]+	556.07696	225.3
[M+H-H2O]+	500.11106	206.2
[M+HCOO]-	562.11200	230.8
[M+CH3COO]-	576.12765	230.2
[M+Na-2H]-	538.08847	224.7
[M]+	517.11325	218.9
[M]-	517.11435	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.12108

225.6

[M+Na]+

540.10302

237.5

[M-H]-

516.10652

225.2

[M+NH4]+

535.14762

227.3

[M+K]+

556.07696

225.3

[M+H-H2O]+

500.11106

206.2

[M+HCOO]-

562.11200

230.8

[M+CH3COO]-

576.12765

230.2

[M+Na-2H]-

538.08847

224.7

[M]+

517.11325

218.9

[M]-

517.11435

218.9

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