PubChemLite - Chembl396572 (C26H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26ClN3O4S/c1-29(15-23(32)17-5-9-19(31)10-6-17)13-20-11-21-24(33)22(14-30(2)26(21)35-20)25(34)28-12-16-3-7-18(27)8-4-16/h3-11,14,23,31-32H,12-13,15H2,1-2H3,(H,28,34)

InChIKey

MPOUGMGHBDTSGY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-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]+	512.14055	219.7
[M+Na]+	534.12249	226.9
[M-H]-	510.12599	228.6
[M+NH4]+	529.16709	227.8
[M+K]+	550.09643	220.5
[M+H-H2O]+	494.13053	211.5
[M+HCOO]-	556.13147	231.0
[M+CH3COO]-	570.14712	244.3
[M+Na-2H]-	532.10794	217.4
[M]+	511.13272	228.4
[M]-	511.13382	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.14055

219.7

[M+Na]+

534.12249

226.9

[M-H]-

510.12599

228.6

[M+NH4]+

529.16709

227.8

[M+K]+

550.09643

220.5

[M+H-H2O]+

494.13053

211.5

[M+HCOO]-

556.13147

231.0

[M+CH3COO]-

570.14712

244.3

[M+Na-2H]-

532.10794

217.4

[M]+

511.13272

228.4

[M]-

511.13382

228.4

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

Chembl396572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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