PubChemLite - Chembl480326 (C25H25ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)C[C@H](C3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H25ClN4O3S/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)/t22-/m1/s1

InChIKey

VAYIGLMTVWGCSS-JOCHJYFZSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-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]+	497.14086	216.2
[M+Na]+	519.12280	223.9
[M-H]-	495.12630	225.1
[M+NH4]+	514.16740	224.1
[M+K]+	535.09674	217.1
[M+H-H2O]+	479.13084	206.9
[M+HCOO]-	541.13178	227.9
[M+CH3COO]-	555.14743	224.3
[M+Na-2H]-	517.10825	215.2
[M]+	496.13303	224.9
[M]-	496.13413	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.14086

216.2

[M+Na]+

519.12280

223.9

[M-H]-

495.12630

225.1

[M+NH4]+

514.16740

224.1

[M+K]+

535.09674

217.1

[M+H-H2O]+

479.13084

206.9

[M+HCOO]-

541.13178

227.9

[M+CH3COO]-

555.14743

224.3

[M+Na-2H]-

517.10825

215.2

[M]+

496.13303

224.9

[M]-

496.13413

224.9

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

Chembl480326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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