PubChemLite - Schembl6364280 (C26H28ClN3O6S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CC(CO)O)C[C@H](C4=CC=CO4)O

InChI

InChI=1S/C26H28ClN3O6S/c1-29(14-22(33)23-3-2-8-36-23)12-19-9-20-24(34)21(13-30(26(20)37-19)11-18(32)15-31)25(35)28-10-16-4-6-17(27)7-5-16/h2-9,13,18,22,31-33H,10-12,14-15H2,1H3,(H,28,35)/t18?,22-/m1/s1

InChIKey

DNCUMAGEBITMDR-LMNIDFBRSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]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]+	546.14601	226.9
[M+Na]+	568.12795	231.8
[M-H]-	544.13145	235.7
[M+NH4]+	563.17255	233.1
[M+K]+	584.10189	228.4
[M+H-H2O]+	528.13599	220.4
[M+HCOO]-	590.13693	236.3
[M+CH3COO]-	604.15258	246.3
[M+Na-2H]-	566.11340	222.7
[M]+	545.13818	237.2
[M]-	545.13928	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14601

226.9

[M+Na]+

568.12795

231.8

[M-H]-

544.13145

235.7

[M+NH4]+

563.17255

233.1

[M+K]+

584.10189

228.4

[M+H-H2O]+

528.13599

220.4

[M+HCOO]-

590.13693

236.3

[M+CH3COO]-

604.15258

246.3

[M+Na-2H]-

566.11340

222.7

[M]+

545.13818

237.2

[M]-

545.13928

237.2

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

Schembl6364280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe