PubChemLite - Tas-116 (C25H26N8O)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)C(=O)N)N2C3=NC=CC(=C3C(=N2)C(C)C)N4C=C(N=C4)C5=CN(N=C5)C

InChI

InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)

InChIKey

NVVPMZUGELHVMH-UHFFFAOYSA-N

Compound name

3-ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

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]+	455.23024	206.7
[M+Na]+	477.21218	222.0
[M+NH4]+	472.25678	210.8
[M+K]+	493.18612	222.0
[M-H]-	453.21568	211.2
[M+Na-2H]-	475.19763	214.8
[M]+	454.22241	210.1
[M]-	454.22351	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.23024

206.7

[M+Na]+

477.21218

222.0

[M+NH4]+

472.25678

210.8

[M+K]+

493.18612

222.0

[M-H]-

453.21568

211.2

[M+Na-2H]-

475.19763

214.8

[M]+

454.22241

210.1

[M]-

454.22351

210.1

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

Tas-116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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