PubChemLite - Chembl4852858 (C23H26FN7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26FN7O2S/c1-34-23-29-19(25-9-10-27-22(32)18-3-2-8-26-21(18)24)15-20(30-23)28-16-4-6-17(7-5-16)31-11-13-33-14-12-31/h2-8,15H,9-14H2,1H3,(H,27,32)(H2,25,28,29,30)

InChIKey

XEAICRQDKPHMSO-UHFFFAOYSA-N

Compound name

2-fluoro-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]+	484.19255	210.9
[M+Na]+	506.17449	214.7
[M-H]-	482.17799	216.5
[M+NH4]+	501.21909	210.4
[M+K]+	522.14843	207.4
[M+H-H2O]+	466.18253	196.7
[M+HCOO]-	528.18347	221.2
[M+CH3COO]-	542.19912	215.7
[M+Na-2H]-	504.15994	213.2
[M]+	483.18472	208.3
[M]-	483.18582	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19255

210.9

[M+Na]+

506.17449

214.7

[M-H]-

482.17799

216.5

[M+NH4]+

501.21909

210.4

[M+K]+

522.14843

207.4

[M+H-H2O]+

466.18253

196.7

[M+HCOO]-

528.18347

221.2

[M+CH3COO]-

542.19912

215.7

[M+Na-2H]-

504.15994

213.2

[M]+

483.18472

208.3

[M]-

483.18582

208.3

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

Chembl4852858

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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