PubChemLite - Tgf-|ari inhibitor 1 (C21H19N7O)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=C(N5C(=NC=N5)C=C4)/C=C/C(=O)N

InChI

InChI=1S/C21H19N7O/c1-13-4-2-5-15(25-13)21-20(17-6-3-11-27(17)26-21)14-7-10-19-23-12-24-28(19)16(14)8-9-18(22)29/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,22,29)/b9-8+

InChIKey

FSQGWBXWGNWEAV-CMDGGOBGSA-N

Compound name

(E)-3-[6-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]prop-2-enamide

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]+	386.17238	191.6
[M+Na]+	408.15432	202.0
[M-H]-	384.15782	197.8
[M+NH4]+	403.19892	201.9
[M+K]+	424.12826	194.7
[M+H-H2O]+	368.16236	180.8
[M+HCOO]-	430.16330	208.8
[M+CH3COO]-	444.17895	200.9
[M+Na-2H]-	406.13977	189.3
[M]+	385.16455	193.7
[M]-	385.16565	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.17238

191.6

[M+Na]+

408.15432

202.0

[M-H]-

384.15782

197.8

[M+NH4]+

403.19892

201.9

[M+K]+

424.12826

194.7

[M+H-H2O]+

368.16236

180.8

[M+HCOO]-

430.16330

208.8

[M+CH3COO]-

444.17895

200.9

[M+Na-2H]-

406.13977

189.3

[M]+

385.16455

193.7

[M]-

385.16565

193.7

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

Tgf-|ari inhibitor 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe