PubChemLite - Schembl6363438 (C25H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=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/C25H26ClN3O4S/c1-3-29-14-20(24(32)27-12-16-6-8-17(26)9-7-16)23(31)19-11-18(34-25(19)29)13-28(2)15-21(30)22-5-4-10-33-22/h4-11,14,21,30H,3,12-13,15H2,1-2H3,(H,27,32)/t21-/m1/s1

InChIKey

SYZHDOIULHXBNL-OAQYLSRUSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-ethyl-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]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]+	500.14055	221.6
[M+Na]+	522.12249	229.3
[M-H]-	498.12599	233.1
[M+NH4]+	517.16709	231.5
[M+K]+	538.09643	224.8
[M+H-H2O]+	482.13053	214.4
[M+HCOO]-	544.13147	234.9
[M+CH3COO]-	558.14712	242.1
[M+Na-2H]-	520.10794	218.0
[M]+	499.13272	232.8
[M]-	499.13382	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.14055

221.6

[M+Na]+

522.12249

229.3

[M-H]-

498.12599

233.1

[M+NH4]+

517.16709

231.5

[M+K]+

538.09643

224.8

[M+H-H2O]+

482.13053

214.4

[M+HCOO]-

544.13147

234.9

[M+CH3COO]-

558.14712

242.1

[M+Na-2H]-

520.10794

218.0

[M]+

499.13272

232.8

[M]-

499.13382

232.8

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

Schembl6363438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe