PubChemLite - Regadenoson (C15H18N8O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

InChI

InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1

InChIKey

LZPZPHGJDAGEJZ-AKAIJSEGSA-N

Compound name

1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-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]+	391.14728	187.2
[M+Na]+	413.12922	195.3
[M+NH4]+	408.17382	188.8
[M+K]+	429.10316	201.3
[M-H]-	389.13272	187.8
[M+Na-2H]-	411.11467	187.9
[M]+	390.13945	187.8
[M]-	390.14055	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.14728

187.2

[M+Na]+

413.12922

195.3

[M+NH4]+

408.17382

188.8

[M+K]+

429.10316

201.3

[M-H]-

389.13272

187.8

[M+Na-2H]-

411.11467

187.9

[M]+

390.13945

187.8

[M]-

390.14055

187.8

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

Regadenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe