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]+	538.223076	222.3
[M+Na]+	560.205018	227.5
[M-H]-	536.208524	227.5
[M+NH4]+	555.249623	221.7
[M+K]+	576.178958	219.9
[M+H-H2O]+	520.213060	211.5
[M+HCOO]-	582.214001	229.0
[M+CH3COO]-	596.229651	226.6
[M+Na-2H]-	558.190466	224.0
[M]+	537.21525142	222.5
[M]-	537.21634858	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.223076

222.3

[M+Na]+

560.205018

227.5

[M-H]-

536.208524

227.5

[M+NH4]+

555.249623

221.7

[M+K]+

576.178958

219.9

[M+H-H2O]+

520.213060

211.5

[M+HCOO]-

582.214001

229.0

[M+CH3COO]-

596.229651

226.6

[M+Na-2H]-

558.190466

224.0

[M]+

537.21525142

222.5

[M]-

537.21634858

222.5

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