PubChemLite - Schembl6363278 (C26H28ClN3O5S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCOC)C[C@H](C4=CC=CO4)O

InChI

InChI=1S/C26H28ClN3O5S/c1-29(16-22(31)23-4-3-10-35-23)14-19-12-20-24(32)21(15-30(9-11-34-2)26(20)36-19)25(33)28-13-17-5-7-18(27)8-6-17/h3-8,10,12,15,22,31H,9,11,13-14,16H2,1-2H3,(H,28,33)/t22-/m1/s1

InChIKey

KOWORQKMXZATKF-JOCHJYFZSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]methyl]-7-(2-methoxyethyl)-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]+	530.15108	227.8
[M+Na]+	552.13302	234.6
[M-H]-	528.13652	239.1
[M+NH4]+	547.17762	236.3
[M+K]+	568.10696	230.8
[M+H-H2O]+	512.14106	220.4
[M+HCOO]-	574.14200	240.9
[M+CH3COO]-	588.15765	247.1
[M+Na-2H]-	550.11847	224.2
[M]+	529.14325	240.6
[M]-	529.14435	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.15108

227.8

[M+Na]+

552.13302

234.6

[M-H]-

528.13652

239.1

[M+NH4]+

547.17762

236.3

[M+K]+

568.10696

230.8

[M+H-H2O]+

512.14106

220.4

[M+HCOO]-

574.14200

240.9

[M+CH3COO]-

588.15765

247.1

[M+Na-2H]-

550.11847

224.2

[M]+

529.14325

240.6

[M]-

529.14435

240.6

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

Schembl6363278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe