PubChemLite - Schembl6684425 (C28H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN3CCOC[C@@H]3CC4=CC=CC=C4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H28ClN3O3S/c1-31-17-25(27(34)30-15-20-7-9-21(29)10-8-20)26(33)24-14-23(36-28(24)31)16-32-11-12-35-18-22(32)13-19-5-3-2-4-6-19/h2-10,14,17,22H,11-13,15-16,18H2,1H3,(H,30,34)/t22-/m0/s1

InChIKey

ROLLFKADTGDBQN-QFIPXVFZSA-N

Compound name

2-[[(3S)-3-benzylmorpholin-4-yl]methyl]-N-[(4-chlorophenyl)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]+	522.16128	225.9
[M+Na]+	544.14322	233.6
[M-H]-	520.14672	237.3
[M+NH4]+	539.18782	231.5
[M+K]+	560.11716	226.3
[M+H-H2O]+	504.15126	215.3
[M+HCOO]-	566.15220	233.8
[M+CH3COO]-	580.16785	233.0
[M+Na-2H]-	542.12867	222.9
[M]+	521.15345	231.3
[M]-	521.15455	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16128

225.9

[M+Na]+

544.14322

233.6

[M-H]-

520.14672

237.3

[M+NH4]+

539.18782

231.5

[M+K]+

560.11716

226.3

[M+H-H2O]+

504.15126

215.3

[M+HCOO]-

566.15220

233.8

[M+CH3COO]-

580.16785

233.0

[M+Na-2H]-

542.12867

222.9

[M]+

521.15345

231.3

[M]-

521.15455

231.3

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

Schembl6684425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe