PubChemLite - Chembl4852109 (C24H29N7O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC=N1)C(=O)NCCNC2=CC(=NC(=N2)S(=O)(=O)C)NC3=CC=C(C=C3)N4CCOCC4

InChI

InChI=1S/C24H29N7O5S/c1-35-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)37(2,33)34)28-17-5-7-18(8-6-17)31-12-14-36-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30)

InChIKey

HXMIFXUWDMTKON-UHFFFAOYSA-N

Compound name

2-methoxy-N-[2-[[2-methylsulfonyl-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]+	528.20235	220.7
[M+Na]+	550.18429	223.3
[M-H]-	526.18779	227.7
[M+NH4]+	545.22889	217.8
[M+K]+	566.15823	218.4
[M+H-H2O]+	510.19233	207.4
[M+HCOO]-	572.19327	230.7
[M+CH3COO]-	586.20892	249.1
[M+Na-2H]-	548.16974	225.1
[M]+	527.19452	221.1
[M]-	527.19562	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.20235

220.7

[M+Na]+

550.18429

223.3

[M-H]-

526.18779

227.7

[M+NH4]+

545.22889

217.8

[M+K]+

566.15823

218.4

[M+H-H2O]+

510.19233

207.4

[M+HCOO]-

572.19327

230.7

[M+CH3COO]-

586.20892

249.1

[M+Na-2H]-

548.16974

225.1

[M]+

527.19452

221.1

[M]-

527.19562

221.1

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

Chembl4852109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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