PubChemLite - Chembl247954 (C23H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C(CN(C)CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)C)O

InChI

InChI=1S/C23H28ClN3O3S/c1-14(2)20(28)13-26(3)11-17-9-18-21(29)19(12-27(4)23(18)31-17)22(30)25-10-15-5-7-16(24)8-6-15/h5-9,12,14,20,28H,10-11,13H2,1-4H3,(H,25,30)

InChIKey

IERGYYXBVSJFOR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-methylbutyl)-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]+	462.16128	210.1
[M+Na]+	484.14322	217.1
[M-H]-	460.14672	217.0
[M+NH4]+	479.18782	221.3
[M+K]+	500.11716	211.5
[M+H-H2O]+	444.15126	202.8
[M+HCOO]-	506.15220	221.3
[M+CH3COO]-	520.16785	239.0
[M+Na-2H]-	482.12867	206.2
[M]+	461.15345	219.6
[M]-	461.15455	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16128

210.1

[M+Na]+

484.14322

217.1

[M-H]-

460.14672

217.0

[M+NH4]+

479.18782

221.3

[M+K]+

500.11716

211.5

[M+H-H2O]+

444.15126

202.8

[M+HCOO]-

506.15220

221.3

[M+CH3COO]-

520.16785

239.0

[M+Na-2H]-

482.12867

206.2

[M]+

461.15345

219.6

[M]-

461.15455

219.6

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

Chembl247954

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe