PubChemLite - Ansornitinib (C30H32N6O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=N5)C(=O)OC)O

InChI

InChI=1S/C30H32N6O4/c1-34-15-17-36(18-16-34)19-25(37)35(2)22-11-9-21(10-12-22)31-27(20-7-5-4-6-8-20)26-23-13-14-24(30(39)40-3)32-28(23)33-29(26)38/h4-14,38H,15-19H2,1-3H3,(H,32,33)

InChIKey

CIBINADBMIHXHZ-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate

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]+	541.25578	227.3
[M+Na]+	563.23772	229.3
[M-H]-	539.24122	235.4
[M+NH4]+	558.28232	227.5
[M+K]+	579.21166	224.1
[M+H-H2O]+	523.24576	213.7
[M+HCOO]-	585.24670	239.9
[M+CH3COO]-	599.26235	231.7
[M+Na-2H]-	561.22317	224.9
[M]+	540.24795	226.6
[M]-	540.24905	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.25578

227.3

[M+Na]+

563.23772

229.3

[M-H]-

539.24122

235.4

[M+NH4]+

558.28232

227.5

[M+K]+

579.21166

224.1

[M+H-H2O]+

523.24576

213.7

[M+HCOO]-

585.24670

239.9

[M+CH3COO]-

599.26235

231.7

[M+Na-2H]-

561.22317

224.9

[M]+

540.24795

226.6

[M]-

540.24905

226.6

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

Ansornitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe