PubChemLite - Schembl6367183 (C30H30ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC4=CC=CC=C4O3)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H30ClN3O4S/c1-3-12-34-17-24(29(37)32-15-19-8-10-21(31)11-9-19)28(36)23-14-22(39-30(23)34)16-33(2)18-25(35)27-13-20-6-4-5-7-26(20)38-27/h4-11,13-14,17,25,35H,3,12,15-16,18H2,1-2H3,(H,32,37)

InChIKey

XBFGQWXIEYZHOF-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)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]+	564.17183	238.3
[M+Na]+	586.15377	246.5
[M-H]-	562.15727	250.6
[M+NH4]+	581.19837	246.5
[M+K]+	602.12771	241.3
[M+H-H2O]+	546.16181	230.7
[M+HCOO]-	608.16275	250.7
[M+CH3COO]-	622.17840	246.2
[M+Na-2H]-	584.13922	235.5
[M]+	563.16400	251.7
[M]-	563.16510	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.17183

238.3

[M+Na]+

586.15377

246.5

[M-H]-

562.15727

250.6

[M+NH4]+

581.19837

246.5

[M+K]+

602.12771

241.3

[M+H-H2O]+

546.16181

230.7

[M+HCOO]-

608.16275

250.7

[M+CH3COO]-

622.17840

246.2

[M+Na-2H]-

584.13922

235.5

[M]+

563.16400

251.7

[M]-

563.16510

251.7

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

Schembl6367183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe