PubChemLite - Schembl6363758 (C26H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C(=O)C2=C1SC(=C2)CN(C)C[C@H](C3=CC=CO3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H28ClN3O4S/c1-3-10-30-15-21(25(33)28-13-17-6-8-18(27)9-7-17)24(32)20-12-19(35-26(20)30)14-29(2)16-22(31)23-5-4-11-34-23/h4-9,11-12,15,22,31H,3,10,13-14,16H2,1-2H3,(H,28,33)/t22-/m1/s1

InChIKey

AVIQAIQTJIHQDA-JOCHJYFZSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]methyl]-4-oxo-7-propylthieno[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]+	514.15618	225.9
[M+Na]+	536.13812	233.1
[M-H]-	512.14162	237.2
[M+NH4]+	531.18272	235.2
[M+K]+	552.11206	228.4
[M+H-H2O]+	496.14616	218.5
[M+HCOO]-	558.14710	238.8
[M+CH3COO]-	572.16275	244.9
[M+Na-2H]-	534.12357	221.9
[M]+	513.14835	237.4
[M]-	513.14945	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.15618

225.9

[M+Na]+

536.13812

233.1

[M-H]-

512.14162

237.2

[M+NH4]+

531.18272

235.2

[M+K]+

552.11206

228.4

[M+H-H2O]+

496.14616

218.5

[M+HCOO]-

558.14710

238.8

[M+CH3COO]-

572.16275

244.9

[M+Na-2H]-

534.12357

221.9

[M]+

513.14835

237.4

[M]-

513.14945

237.4

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

Schembl6363758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe