PubChemLite - Chembl4879269 (C23H27N7O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)NC2=CC=C(C=C2)N3CCOCC3)NCCNC(=O)C4=CN=CC=C4

InChI

InChI=1S/C23H27N7O2S/c1-33-23-28-20(25-9-10-26-22(31)17-3-2-8-24-16-17)15-21(29-23)27-18-4-6-19(7-5-18)30-11-13-32-14-12-30/h2-8,15-16H,9-14H2,1H3,(H,26,31)(H2,25,27,28,29)

InChIKey

MTUOXSVEYYITNM-UHFFFAOYSA-N

Compound name

N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

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]+	466.20198	206.3
[M+Na]+	488.18392	209.2
[M-H]-	464.18742	212.9
[M+NH4]+	483.22852	206.3
[M+K]+	504.15786	202.4
[M+H-H2O]+	448.19196	192.9
[M+HCOO]-	510.19290	217.6
[M+CH3COO]-	524.20855	211.4
[M+Na-2H]-	486.16937	210.0
[M]+	465.19415	204.1
[M]-	465.19525	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.20198

206.3

[M+Na]+

488.18392

209.2

[M-H]-

464.18742

212.9

[M+NH4]+

483.22852

206.3

[M+K]+

504.15786

202.4

[M+H-H2O]+

448.19196

192.9

[M+HCOO]-

510.19290

217.6

[M+CH3COO]-

524.20855

211.4

[M+Na-2H]-

486.16937

210.0

[M]+

465.19415

204.1

[M]-

465.19525

204.1

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

Chembl4879269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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