PubChemLite - Mps1-in-3 (C26H31N7O4S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC3=C2NC=N3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC

InChI

InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)

InChIKey

OFRMASLPWOMYHN-UHFFFAOYSA-N

Compound name

1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol

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]+	538.22308	221.8
[M+Na]+	560.20502	233.4
[M+NH4]+	555.24962	224.8
[M+K]+	576.17896	228.9
[M-H]-	536.20852	226.1
[M+Na-2H]-	558.19047	228.9
[M]+	537.21525	224.8
[M]-	537.21635	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.22308

221.8

[M+Na]+

560.20502

233.4

[M+NH4]+

555.24962

224.8

[M+K]+

576.17896

228.9

[M-H]-

536.20852

226.1

[M+Na-2H]-

558.19047

228.9

[M]+

537.21525

224.8

[M]-

537.21635

224.8

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

Mps1-in-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe