PubChemLite - Miransertib (C27H24N6)

Structural Information

Molecular Formula

SMILES

C1CC(C1)(C2=CC=C(C=C2)N3C4=C(C=CC(=N4)C5=CC=CC=C5)N=C3C6=C(N=CC=C6)N)N

InChI

InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)

InChIKey

HNFMVVHMKGFCMB-UHFFFAOYSA-N

Compound name

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

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]+	433.21352	207.2
[M+Na]+	455.19546	215.1
[M-H]-	431.19896	217.6
[M+NH4]+	450.24006	208.2
[M+K]+	471.16940	208.6
[M+H-H2O]+	415.20350	187.6
[M+HCOO]-	477.20444	224.5
[M+CH3COO]-	491.22009	214.4
[M+Na-2H]-	453.18091	209.8
[M]+	432.20569	212.7
[M]-	432.20679	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.21352

207.2

[M+Na]+

455.19546

215.1

[M-H]-

431.19896

217.6

[M+NH4]+

450.24006

208.2

[M+K]+

471.16940

208.6

[M+H-H2O]+

415.20350

187.6

[M+HCOO]-

477.20444

224.5

[M+CH3COO]-

491.22009

214.4

[M+Na-2H]-

453.18091

209.8

[M]+

432.20569

212.7

[M]-

432.20679

212.7

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

Miransertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe