PubChemLite - Schembl6363459 (C25H26ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26ClN3O5S/c1-28(15-21(31)22-3-2-10-34-22)13-18-11-19-23(32)20(14-29(8-9-30)25(19)35-18)24(33)27-12-16-4-6-17(26)7-5-16/h2-7,10-11,14,21,30-31H,8-9,12-13,15H2,1H3,(H,27,33)/t21-/m1/s1

InChIKey

ZKLBKOJWZIFCLW-OAQYLSRUSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]methyl]-7-(2-hydroxyethyl)-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]+	516.13548	222.3
[M+Na]+	538.11742	229.1
[M-H]-	514.12092	232.5
[M+NH4]+	533.16202	230.7
[M+K]+	554.09136	224.8
[M+H-H2O]+	498.12546	215.4
[M+HCOO]-	560.12640	234.3
[M+CH3COO]-	574.14205	242.3
[M+Na-2H]-	536.10287	219.1
[M]+	515.12765	233.2
[M]-	515.12875	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13548

222.3

[M+Na]+

538.11742

229.1

[M-H]-

514.12092

232.5

[M+NH4]+

533.16202

230.7

[M+K]+

554.09136

224.8

[M+H-H2O]+

498.12546

215.4

[M+HCOO]-

560.12640

234.3

[M+CH3COO]-

574.14205

242.3

[M+Na-2H]-

536.10287

219.1

[M]+

515.12765

233.2

[M]-

515.12875

233.2

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

Schembl6363459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe