PubChemLite - Dhodh-in-16 (C24H25FN4O3)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN(C1=O)C2=C(C=C3C(=C2)C(=CN(C3=O)C4=CC=CC=C4C)C(C)C)F)CO

InChI

InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-16-17(10-19(21)25)23(31)28(12-18(16)14(2)3)20-9-7-6-8-15(20)4/h6-12,14,30H,5,13H2,1-4H3

InChIKey

BZKHQYHQHLKJNX-UHFFFAOYSA-N

Compound name

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-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]+	437.19835	209.1
[M+Na]+	459.18029	221.9
[M-H]-	435.18379	214.3
[M+NH4]+	454.22489	216.1
[M+K]+	475.15423	213.6
[M+H-H2O]+	419.18833	197.1
[M+HCOO]-	481.18927	224.6
[M+CH3COO]-	495.20492	218.0
[M+Na-2H]-	457.16574	206.2
[M]+	436.19052	214.7
[M]-	436.19162	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19835

209.1

[M+Na]+

459.18029

221.9

[M-H]-

435.18379

214.3

[M+NH4]+

454.22489

216.1

[M+K]+

475.15423

213.6

[M+H-H2O]+

419.18833

197.1

[M+HCOO]-

481.18927

224.6

[M+CH3COO]-

495.20492

218.0

[M+Na-2H]-

457.16574

206.2

[M]+

436.19052

214.7

[M]-

436.19162

214.7

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

Dhodh-in-16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe