PubChemLite - Schembl6362875 (C26H28ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28ClN3O5S/c1-29(16-22(32)23-4-2-11-35-23)14-19-12-20-24(33)21(15-30(9-3-10-31)26(20)36-19)25(34)28-13-17-5-7-18(27)8-6-17/h2,4-8,11-12,15,22,31-32H,3,9-10,13-14,16H2,1H3,(H,28,34)/t22-/m1/s1

InChIKey

CPPQDGBJRCVXCC-JOCHJYFZSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]methyl]-7-(3-hydroxypropyl)-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	226.5
[M+Na]+	552.13302	232.8
[M-H]-	528.13652	236.5
[M+NH4]+	547.17762	234.3
[M+K]+	568.10696	228.3
[M+H-H2O]+	512.14106	219.5
[M+HCOO]-	574.14200	238.2
[M+CH3COO]-	588.15765	245.1
[M+Na-2H]-	550.11847	222.8
[M]+	529.14325	237.7
[M]-	529.14435	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.15108

226.5

[M+Na]+

552.13302

232.8

[M-H]-

528.13652

236.5

[M+NH4]+

547.17762

234.3

[M+K]+

568.10696

228.3

[M+H-H2O]+

512.14106

219.5

[M+HCOO]-

574.14200

238.2

[M+CH3COO]-

588.15765

245.1

[M+Na-2H]-

550.11847

222.8

[M]+

529.14325

237.7

[M]-

529.14435

237.7

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

Schembl6362875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe