PubChemLite - Capadenoson (C25H18ClN5O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N)C#N)OCCO

InChI

InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)

InChIKey

CITWCLNVRIKQAF-UHFFFAOYSA-N

Compound name

2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-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]+	520.06628	224.3
[M+Na]+	542.04822	236.0
[M-H]-	518.05172	229.1
[M+NH4]+	537.09282	228.1
[M+K]+	558.02216	226.7
[M+H-H2O]+	502.05626	207.5
[M+HCOO]-	564.05720	224.2
[M+CH3COO]-	578.07285	226.8
[M+Na-2H]-	540.03367	218.5
[M]+	519.05845	219.8
[M]-	519.05955	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.06628

224.3

[M+Na]+

542.04822

236.0

[M-H]-

518.05172

229.1

[M+NH4]+

537.09282

228.1

[M+K]+

558.02216

226.7

[M+H-H2O]+

502.05626

207.5

[M+HCOO]-

564.05720

224.2

[M+CH3COO]-

578.07285

226.8

[M+Na-2H]-

540.03367

218.5

[M]+

519.05845

219.8

[M]-

519.05955

219.8

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

Capadenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe