PubChemLite - Chembl4868003 (C23H26ClN7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26ClN7O2S/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

KVJVSVCMZHVASF-UHFFFAOYSA-N

Compound name

2-chloro-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]+	500.16301	213.4
[M+Na]+	522.14495	217.5
[M-H]-	498.14845	220.2
[M+NH4]+	517.18955	213.2
[M+K]+	538.11889	210.0
[M+H-H2O]+	482.15299	200.5
[M+HCOO]-	544.15393	220.1
[M+CH3COO]-	558.16958	218.4
[M+Na-2H]-	520.13040	215.8
[M]+	499.15518	214.0
[M]-	499.15628	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.16301

213.4

[M+Na]+

522.14495

217.5

[M-H]-

498.14845

220.2

[M+NH4]+

517.18955

213.2

[M+K]+

538.11889

210.0

[M+H-H2O]+

482.15299

200.5

[M+HCOO]-

544.15393

220.1

[M+CH3COO]-

558.16958

218.4

[M+Na-2H]-

520.13040

215.8

[M]+

499.15518

214.0

[M]-

499.15628

214.0

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

Chembl4868003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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