PubChemLite - Schembl6844558 (C26H28ClN5O4S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCCO)CC(C4=NC=CC=N4)O

InChI

InChI=1S/C26H28ClN5O4S/c1-31(16-22(34)24-28-8-2-9-29-24)14-19-12-20-23(35)21(15-32(10-3-11-33)26(20)37-19)25(36)30-13-17-4-6-18(27)7-5-17/h2,4-9,12,15,22,33-34H,3,10-11,13-14,16H2,1H3,(H,30,36)

InChIKey

QWDLKXZILPWFDT-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]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]+	542.16228	223.2
[M+Na]+	564.14422	229.4
[M-H]-	540.14772	229.3
[M+NH4]+	559.18882	227.0
[M+K]+	580.11816	222.5
[M+H-H2O]+	524.15226	213.4
[M+HCOO]-	586.15320	232.0
[M+CH3COO]-	600.16885	248.0
[M+Na-2H]-	562.12967	222.3
[M]+	541.15445	232.1
[M]-	541.15555	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.16228

223.2

[M+Na]+

564.14422

229.4

[M-H]-

540.14772

229.3

[M+NH4]+

559.18882

227.0

[M+K]+

580.11816

222.5

[M+H-H2O]+

524.15226

213.4

[M+HCOO]-

586.15320

232.0

[M+CH3COO]-

600.16885

248.0

[M+Na-2H]-

562.12967

222.3

[M]+

541.15445

232.1

[M]-

541.15555

232.1

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

Schembl6844558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe