PubChemLite - Schembl6839717 (C26H25N5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)C[C@H](C3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H25N5O3S/c1-30(16-23(32)22-5-3-4-10-28-22)14-19-11-20-24(33)21(15-31(2)26(20)35-19)25(34)29-13-18-8-6-17(12-27)7-9-18/h3-11,15,23,32H,13-14,16H2,1-2H3,(H,29,34)/t23-/m1/s1

InChIKey

ILAIMFJHUZRSEN-HSZRJFAPSA-N

Compound name

N-[(4-cyanophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]-methylamino]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]+	488.17510	226.6
[M+Na]+	510.15704	235.1
[M-H]-	486.16054	232.3
[M+NH4]+	505.20164	232.2
[M+K]+	526.13098	227.3
[M+H-H2O]+	470.16508	209.6
[M+HCOO]-	532.16602	238.2
[M+CH3COO]-	546.18167	231.9
[M+Na-2H]-	508.14249	223.9
[M]+	487.16727	226.3
[M]-	487.16837	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17510

226.6

[M+Na]+

510.15704

235.1

[M-H]-

486.16054

232.3

[M+NH4]+

505.20164

232.2

[M+K]+

526.13098

227.3

[M+H-H2O]+

470.16508

209.6

[M+HCOO]-

532.16602

238.2

[M+CH3COO]-

546.18167

231.9

[M+Na-2H]-

508.14249

223.9

[M]+

487.16727

226.3

[M]-

487.16837

226.3

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

Schembl6839717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe