PubChemLite - Chembl4871249 (C24H29N7O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=CC(=C1)C(=O)NCCNC2=CC(=NC(=N2)S(=O)C)NC3=CC=C(C=C3)N4CCOCC4

InChI

InChI=1S/C24H29N7O4S/c1-34-20-13-17(15-25-16-20)23(32)27-8-7-26-21-14-22(30-24(29-21)36(2)33)28-18-3-5-19(6-4-18)31-9-11-35-12-10-31/h3-6,13-16H,7-12H2,1-2H3,(H,27,32)(H2,26,28,29,30)

InChIKey

YRGMZWKUDADSDV-UHFFFAOYSA-N

Compound name

5-methoxy-N-[2-[[2-methylsulfinyl-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]+	512.20744	216.9
[M+Na]+	534.18938	219.2
[M-H]-	510.19288	223.8
[M+NH4]+	529.23398	214.8
[M+K]+	550.16332	214.0
[M+H-H2O]+	494.19742	203.4
[M+HCOO]-	556.19836	227.3
[M+CH3COO]-	570.21401	221.3
[M+Na-2H]-	532.17483	219.0
[M]+	511.19961	216.8
[M]-	511.20071	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20744

216.9

[M+Na]+

534.18938

219.2

[M-H]-

510.19288

223.8

[M+NH4]+

529.23398

214.8

[M+K]+

550.16332

214.0

[M+H-H2O]+

494.19742

203.4

[M+HCOO]-

556.19836

227.3

[M+CH3COO]-

570.21401

221.3

[M+Na-2H]-

532.17483

219.0

[M]+

511.19961

216.8

[M]-

511.20071

216.8

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

Chembl4871249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe