Itacnosertib (C26H28N8O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)NC4=C(N=CC=C4)C5=CC=CC=N5)OC

InChI

InChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)

InChIKey

XSQKEVGTZSBVBR-UHFFFAOYSA-N

Compound name

2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

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]+	469.245896	216.0
[M+Na]+	491.227838	220.4
[M-H]-	467.231344	222.5
[M+NH4]+	486.272443	213.6
[M+K]+	507.201778	210.5
[M+H-H2O]+	451.235880	198.9
[M+HCOO]-	513.236821	228.7
[M+CH3COO]-	527.252471	220.2
[M+Na-2H]-	489.213286	220.4
[M]+	468.23807142	211.2
[M]-	468.23916858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.245896

216.0

[M+Na]+

491.227838

220.4

[M-H]-

467.231344

222.5

[M+NH4]+

486.272443

213.6

[M+K]+

507.201778

210.5

[M+H-H2O]+

451.235880

198.9

[M+HCOO]-

513.236821

228.7

[M+CH3COO]-

527.252471

220.2

[M+Na-2H]-

489.213286

220.4

[M]+

468.23807142

211.2

[M]-

468.23916858

211.2

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

Itacnosertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe