PubChemLite - Schembl6363487 (C27H25ClN4O3S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=NC4=CC=CC=C4S3)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H25ClN4O3S2/c1-31(15-22(33)26-30-21-5-3-4-6-23(21)37-26)13-18-11-19-24(34)20(14-32(2)27(19)36-18)25(35)29-12-16-7-9-17(28)10-8-16/h3-11,14,22,33H,12-13,15H2,1-2H3,(H,29,35)

InChIKey

SJOHRUPXGWRCIJ-UHFFFAOYSA-N

Compound name

2-[[[2-(1,3-benzothiazol-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-methyl-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]+	553.11293	227.1
[M+Na]+	575.09487	237.0
[M-H]-	551.09837	237.6
[M+NH4]+	570.13947	236.5
[M+K]+	591.06881	229.9
[M+H-H2O]+	535.10291	220.9
[M+HCOO]-	597.10385	235.2
[M+CH3COO]-	611.11950	235.2
[M+Na-2H]-	573.08032	225.9
[M]+	552.10510	239.5
[M]-	552.10620	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11293

227.1

[M+Na]+

575.09487

237.0

[M-H]-

551.09837

237.6

[M+NH4]+

570.13947

236.5

[M+K]+

591.06881

229.9

[M+H-H2O]+

535.10291

220.9

[M+HCOO]-

597.10385

235.2

[M+CH3COO]-

611.11950

235.2

[M+Na-2H]-

573.08032

225.9

[M]+

552.10510

239.5

[M]-

552.10620

239.5

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

Schembl6363487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe