PubChemLite - N-[(4-chlorophenyl)methyl]-2-[[[2-(4-fluorophenyl)-2-hydroxy-ethyl]-methyl-amino]methyl]-7-methyl-4-oxo-thieno[2,3-b]pyridine-5-carboxamide (C26H25ClFN3O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=C(C=C3)F)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H25ClFN3O3S/c1-30(15-23(32)17-5-9-19(28)10-6-17)13-20-11-21-24(33)22(14-31(2)26(21)35-20)25(34)29-12-16-3-7-18(27)8-4-16/h3-11,14,23,32H,12-13,15H2,1-2H3,(H,29,34)

InChIKey

VKTZKATXOVBBPH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-(4-fluorophenyl)-2-hydroxyethyl]-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]+	514.13618	220.5
[M+Na]+	536.11812	228.7
[M-H]-	512.12162	229.4
[M+NH4]+	531.16272	229.3
[M+K]+	552.09206	221.5
[M+H-H2O]+	496.12616	211.0
[M+HCOO]-	558.12710	232.0
[M+CH3COO]-	572.14275	246.6
[M+Na-2H]-	534.10357	217.5
[M]+	513.12835	228.7
[M]-	513.12945	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.13618

220.5

[M+Na]+

536.11812

228.7

[M-H]-

512.12162

229.4

[M+NH4]+

531.16272

229.3

[M+K]+

552.09206

221.5

[M+H-H2O]+

496.12616

211.0

[M+HCOO]-

558.12710

232.0

[M+CH3COO]-

572.14275

246.6

[M+Na-2H]-

534.10357

217.5

[M]+

513.12835

228.7

[M]-

513.12945

228.7

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

N-[(4-chlorophenyl)methyl]-2-[[[2-(4-fluorophenyl)-2-hydroxy-ethyl]-methyl-amino]methyl]-7-methyl-4-oxo-thieno[2,3-b]pyridine-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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