PubChemLite - Chembl245899 (C26H26ClN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26ClN3O3S/c1-29(16-23(31)18-6-4-3-5-7-18)14-20-12-21-24(32)22(15-30(2)26(21)34-20)25(33)28-13-17-8-10-19(27)11-9-17/h3-12,15,23,31H,13-14,16H2,1-2H3,(H,28,33)/t23-/m1/s1

InChIKey

ROOZBWRQVMVZNG-HSZRJFAPSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2S)-2-hydroxy-2-phenylethyl]-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]+	496.14562	217.9
[M+Na]+	518.12756	225.2
[M-H]-	494.13106	227.8
[M+NH4]+	513.17216	227.2
[M+K]+	534.10150	218.4
[M+H-H2O]+	478.13560	209.1
[M+HCOO]-	540.13654	230.5
[M+CH3COO]-	554.15219	226.1
[M+Na-2H]-	516.11301	216.1
[M]+	495.13779	226.5
[M]-	495.13889	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.14562

217.9

[M+Na]+

518.12756

225.2

[M-H]-

494.13106

227.8

[M+NH4]+

513.17216

227.2

[M+K]+

534.10150

218.4

[M+H-H2O]+

478.13560

209.1

[M+HCOO]-

540.13654

230.5

[M+CH3COO]-

554.15219

226.1

[M+Na-2H]-

516.11301

216.1

[M]+

495.13779

226.5

[M]-

495.13889

226.5

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

Chembl245899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe