PubChemLite - Schembl5820773 (C29H46N8O2S)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCNC(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC)C(C)C

InChI

InChI=1S/C29H46N8O2S/c1-22(2)37(23(3)4)11-10-30-28(38)21-34-12-14-36(15-13-34)27-20-26(32-29(33-27)40-5)31-24-6-8-25(9-7-24)35-16-18-39-19-17-35/h6-9,20,22-23H,10-19,21H2,1-5H3,(H,30,38)(H,31,32,33)

InChIKey

RRRFKWMFSQYYLQ-UHFFFAOYSA-N

Compound name

N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide

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]+	571.35372	235.9
[M+Na]+	593.33566	233.3
[M-H]-	569.33916	240.8
[M+NH4]+	588.38026	230.7
[M+K]+	609.30960	228.7
[M+H-H2O]+	553.34370	221.7
[M+HCOO]-	615.34464	238.3
[M+CH3COO]-	629.36029	265.1
[M+Na-2H]-	591.32111	231.5
[M]+	570.34589	232.8
[M]-	570.34699	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.35372

235.9

[M+Na]+

593.33566

233.3

[M-H]-

569.33916

240.8

[M+NH4]+

588.38026

230.7

[M+K]+

609.30960

228.7

[M+H-H2O]+

553.34370

221.7

[M+HCOO]-

615.34464

238.3

[M+CH3COO]-

629.36029

265.1

[M+Na-2H]-

591.32111

231.5

[M]+

570.34589

232.8

[M]-

570.34699

232.8

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

Schembl5820773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe