PubChemLite - Chembl4874695 (C24H29N7O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29N7O3S/c1-33-23-19(4-3-9-27-23)22(32)26-11-10-25-20-16-21(30-24(29-20)35-2)28-17-5-7-18(8-6-17)31-12-14-34-15-13-31/h3-9,16H,10-15H2,1-2H3,(H,26,32)(H2,25,28,29,30)

InChIKey

KKXQRHSQYUUCOI-UHFFFAOYSA-N

Compound name

2-methoxy-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]+	496.21254	214.5
[M+Na]+	518.19448	217.3
[M-H]-	494.19798	221.3
[M+NH4]+	513.23908	213.4
[M+K]+	534.16842	211.2
[M+H-H2O]+	478.20252	200.9
[M+HCOO]-	540.20346	225.6
[M+CH3COO]-	554.21911	219.3
[M+Na-2H]-	516.17993	217.2
[M]+	495.20471	214.3
[M]-	495.20581	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.21254

214.5

[M+Na]+

518.19448

217.3

[M-H]-

494.19798

221.3

[M+NH4]+

513.23908

213.4

[M+K]+

534.16842

211.2

[M+H-H2O]+

478.20252

200.9

[M+HCOO]-

540.20346

225.6

[M+CH3COO]-

554.21911

219.3

[M+Na-2H]-

516.17993

217.2

[M]+

495.20471

214.3

[M]-

495.20581

214.3

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

Chembl4874695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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