PubChemLite - Mk-2206 (C25H21N5O)

Structural Information

Molecular Formula

SMILES

C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N

InChI

InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)

InChIKey

ULDXWLCXEDXJGE-UHFFFAOYSA-N

Compound name

8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-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]+	408.18190	200.4
[M+Na]+	430.16384	209.6
[M-H]-	406.16734	208.2
[M+NH4]+	425.20844	203.4
[M+K]+	446.13778	203.1
[M+H-H2O]+	390.17188	182.1
[M+HCOO]-	452.17282	215.4
[M+CH3COO]-	466.18847	208.1
[M+Na-2H]-	428.14929	204.0
[M]+	407.17407	207.0
[M]-	407.17517	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.18190

200.4

[M+Na]+

430.16384

209.6

[M-H]-

406.16734

208.2

[M+NH4]+

425.20844

203.4

[M+K]+

446.13778

203.1

[M+H-H2O]+

390.17188

182.1

[M+HCOO]-

452.17282

215.4

[M+CH3COO]-

466.18847

208.1

[M+Na-2H]-

428.14929

204.0

[M]+

407.17407

207.0

[M]-

407.17517

207.0

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

Mk-2206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe