PubChemLite - Filibuvir (C29H37N5O3)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=CC(=N1)CC)CC[C@@]2(CC(=C(C(=O)O2)CC3=NN4C(=CC(=NC4=N3)C)C)O)C5CCCC5

InChI

InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1

InChIKey

SLVAPEZTBDBAPI-GDLZYMKVSA-N

Compound name

(2R)-2-cyclopentyl-2-[2-(2,6-diethylpyridin-4-yl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3H-pyran-6-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]+	504.29692	227.6
[M+Na]+	526.27886	235.5
[M-H]-	502.28236	234.9
[M+NH4]+	521.32346	232.1
[M+K]+	542.25280	228.5
[M+H-H2O]+	486.28690	215.1
[M+HCOO]-	548.28784	237.6
[M+CH3COO]-	562.30349	233.7
[M+Na-2H]-	524.26431	220.8
[M]+	503.28909	230.6
[M]-	503.29019	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.29692

227.6

[M+Na]+

526.27886

235.5

[M-H]-

502.28236

234.9

[M+NH4]+

521.32346

232.1

[M+K]+

542.25280

228.5

[M+H-H2O]+

486.28690

215.1

[M+HCOO]-

548.28784

237.6

[M+CH3COO]-

562.30349

233.7

[M+Na-2H]-

524.26431

220.8

[M]+

503.28909

230.6

[M]-

503.29019

230.6

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

Filibuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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