PubChemLite - Chembl248363 (C24H24ClN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24ClN5O3S/c1-29(14-21(31)20-11-26-7-8-27-20)12-17-9-18-22(32)19(13-30(2)24(18)34-17)23(33)28-10-15-3-5-16(25)6-4-15/h3-9,11,13,21,31H,10,12,14H2,1-2H3,(H,28,33)/t21-/m1/s1

InChIKey

ALDYWKCOIHUPAG-OAQYLSRUSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyrazin-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]+	498.13613	214.6
[M+Na]+	520.11807	222.7
[M-H]-	496.12157	222.4
[M+NH4]+	515.16267	221.1
[M+K]+	536.09201	215.8
[M+H-H2O]+	480.12611	204.8
[M+HCOO]-	542.12705	225.3
[M+CH3COO]-	556.14270	222.3
[M+Na-2H]-	518.10352	214.2
[M]+	497.12830	223.3
[M]-	497.12940	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.13613

214.6

[M+Na]+

520.11807

222.7

[M-H]-

496.12157

222.4

[M+NH4]+

515.16267

221.1

[M+K]+

536.09201

215.8

[M+H-H2O]+

480.12611

204.8

[M+HCOO]-

542.12705

225.3

[M+CH3COO]-

556.14270

222.3

[M+Na-2H]-

518.10352

214.2

[M]+

497.12830

223.3

[M]-

497.12940

223.3

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

Chembl248363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe