PubChemLite - Neladenoson (C29H24ClN5O2S2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=NC(=C(C(=C2C#N)C3=CC=C(C=C3)OCCO)C#N)SCC4=CSC(=N4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H24ClN5O2S2/c30-21-7-3-20(4-8-21)28-33-22(17-38-28)18-39-29-25(16-32)26(19-5-9-23(10-6-19)37-14-13-36)24(15-31)27(34-29)35-11-1-2-12-35/h3-10,17,36H,1-2,11-14,18H2

InChIKey

RFJKJKQQWXKVTD-UHFFFAOYSA-N

Compound name

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile

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]+	574.11328	230.0
[M+Na]+	596.09522	241.6
[M-H]-	572.09872	235.4
[M+NH4]+	591.13982	232.9
[M+K]+	612.06916	230.9
[M+H-H2O]+	556.10326	212.6
[M+HCOO]-	618.10420	228.0
[M+CH3COO]-	632.11985	231.9
[M+Na-2H]-	594.08067	221.8
[M]+	573.10545	225.2
[M]-	573.10655	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.11328

230.0

[M+Na]+

596.09522

241.6

[M-H]-

572.09872

235.4

[M+NH4]+

591.13982

232.9

[M+K]+

612.06916

230.9

[M+H-H2O]+

556.10326

212.6

[M+HCOO]-

618.10420

228.0

[M+CH3COO]-

632.11985

231.9

[M+Na-2H]-

594.08067

221.8

[M]+

573.10545

225.2

[M]-

573.10655

225.2

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

Neladenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe