PubChemLite - Schembl6363236 (C29H28ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28ClN3O5S/c1-32(17-24(35)26-12-19-4-2-3-5-25(19)38-26)15-21-13-22-27(36)23(16-33(10-11-34)29(22)39-21)28(37)31-14-18-6-8-20(30)9-7-18/h2-9,12-13,16,24,34-35H,10-11,14-15,17H2,1H3,(H,31,37)

InChIKey

REWRSHYMGMQLTF-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-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]+	566.15108	234.2
[M+Na]+	588.13302	241.9
[M-H]-	564.13652	245.5
[M+NH4]+	583.17762	241.6
[M+K]+	604.10696	237.3
[M+H-H2O]+	548.14106	227.2
[M+HCOO]-	610.14200	245.8
[M+CH3COO]-	624.15765	241.9
[M+Na-2H]-	586.11847	232.3
[M]+	565.14325	247.1
[M]-	565.14435	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.15108

234.2

[M+Na]+

588.13302

241.9

[M-H]-

564.13652

245.5

[M+NH4]+

583.17762

241.6

[M+K]+

604.10696

237.3

[M+H-H2O]+

548.14106

227.2

[M+HCOO]-

610.14200

245.8

[M+CH3COO]-

624.15765

241.9

[M+Na-2H]-

586.11847

232.3

[M]+

565.14325

247.1

[M]-

565.14435

247.1

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

Schembl6363236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe