PubChemLite - Schembl6839760 (C26H28ClN5O4S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCOC)CC(C4=NC=CN=C4)O

InChI

InChI=1S/C26H28ClN5O4S/c1-31(16-23(33)22-13-28-7-8-29-22)14-19-11-20-24(34)21(15-32(9-10-36-2)26(20)37-19)25(35)30-12-17-3-5-18(27)6-4-17/h3-8,11,13,15,23,33H,9-10,12,14,16H2,1-2H3,(H,30,35)

InChIKey

XVBQDVLIEZNUKK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-7-(2-methoxyethyl)-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]+	542.16228	224.6
[M+Na]+	564.14422	231.3
[M-H]-	540.14772	232.0
[M+NH4]+	559.18882	229.1
[M+K]+	580.11816	225.0
[M+H-H2O]+	524.15226	214.3
[M+HCOO]-	586.15320	234.8
[M+CH3COO]-	600.16885	250.0
[M+Na-2H]-	562.12967	223.8
[M]+	541.15445	235.2
[M]-	541.15555	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.16228

224.6

[M+Na]+

564.14422

231.3

[M-H]-

540.14772

232.0

[M+NH4]+

559.18882

229.1

[M+K]+

580.11816

225.0

[M+H-H2O]+

524.15226

214.3

[M+HCOO]-

586.15320

234.8

[M+CH3COO]-

600.16885

250.0

[M+Na-2H]-

562.12967

223.8

[M]+

541.15445

235.2

[M]-

541.15555

235.2

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

Schembl6839760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe