PubChemLite - Schembl6844304 (C25H25BrN4O3S)

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)Br

InChI

InChI=1S/C25H25BrN4O3S/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)/t22-/m1/s1

InChIKey

QTLSAYYVYYZYIH-JOCHJYFZSA-N

Compound name

N-[(4-bromophenyl)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]+	541.09035	210.9
[M+Na]+	563.07229	220.1
[M-H]-	539.07579	221.7
[M+NH4]+	558.11689	220.2
[M+K]+	579.04623	207.2
[M+H-H2O]+	523.08033	207.5
[M+HCOO]-	585.08127	224.9
[M+CH3COO]-	599.09692	220.6
[M+Na-2H]-	561.05774	211.9
[M]+	540.08252	235.0
[M]-	540.08362	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.09035

210.9

[M+Na]+

563.07229

220.1

[M-H]-

539.07579

221.7

[M+NH4]+

558.11689

220.2

[M+K]+

579.04623

207.2

[M+H-H2O]+

523.08033

207.5

[M+HCOO]-

585.08127

224.9

[M+CH3COO]-

599.09692

220.6

[M+Na-2H]-

561.05774

211.9

[M]+

540.08252

235.0

[M]-

540.08362

235.0

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

Schembl6844304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe