PubChemLite - Schembl6363085 (C30H30ClN3O6S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CC(CO)O)CC(C4=CC5=CC=CC=C5O4)O

InChI

InChI=1S/C30H30ClN3O6S/c1-33(16-25(37)27-10-19-4-2-3-5-26(19)40-27)14-22-11-23-28(38)24(15-34(30(23)41-22)13-21(36)17-35)29(39)32-12-18-6-8-20(31)9-7-18/h2-11,15,21,25,35-37H,12-14,16-17H2,1H3,(H,32,39)

InChIKey

SDPSMRUWDLMAKJ-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-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]+	596.16164	238.1
[M+Na]+	618.14358	243.8
[M-H]-	594.14708	248.0
[M+NH4]+	613.18818	243.3
[M+K]+	634.11752	240.3
[M+H-H2O]+	578.15162	231.6
[M+HCOO]-	640.15256	247.1
[M+CH3COO]-	654.16821	244.4
[M+Na-2H]-	616.12903	235.4
[M]+	595.15381	250.5
[M]-	595.15491	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.16164

238.1

[M+Na]+

618.14358

243.8

[M-H]-

594.14708

248.0

[M+NH4]+

613.18818

243.3

[M+K]+

634.11752

240.3

[M+H-H2O]+

578.15162

231.6

[M+HCOO]-

640.15256

247.1

[M+CH3COO]-

654.16821

244.4

[M+Na-2H]-

616.12903

235.4

[M]+

595.15381

250.5

[M]-

595.15491

250.5

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

Schembl6363085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe