9-[6(rs)-c-carboxamido-5,6,7-trideoxy-beta-d-ribo-octofuranosyl]-9h-purin-6-amine (C14H20N6O5)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CC(CCO)C(=O)N)O)O)N

InChI

InChI=1S/C14H20N6O5/c15-11-8-13(18-4-17-11)20(5-19-8)14-10(23)9(22)7(25-14)3-6(1-2-21)12(16)24/h4-7,9-10,14,21-23H,1-3H2,(H2,16,24)(H2,15,17,18)/t6?,7-,9-,10-,14-/m1/s1

InChIKey

HWPDSCXCCGYODM-JBJVTEQASA-N

Compound name

2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxybutanamide

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]+	353.156776	179.0
[M+Na]+	375.138718	185.6
[M-H]-	351.142224	179.1
[M+NH4]+	370.183323	186.8
[M+K]+	391.112658	183.1
[M+H-H2O]+	335.146760	170.7
[M+HCOO]-	397.147701	192.5
[M+CH3COO]-	411.163351	212.5
[M+Na-2H]-	373.124166	177.0
[M]+	352.14895142	178.3
[M]-	352.15004858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.156776

179.0

[M+Na]+

375.138718

185.6

[M-H]-

351.142224

179.1

[M+NH4]+

370.183323

186.8

[M+K]+

391.112658

183.1

[M+H-H2O]+

335.146760

170.7

[M+HCOO]-

397.147701

192.5

[M+CH3COO]-

411.163351

212.5

[M+Na-2H]-

373.124166

177.0

[M]+

352.14895142

178.3

[M]-

352.15004858

178.3

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

9-[6(rs)-c-carboxamido-5,6,7-trideoxy-beta-d-ribo-octofuranosyl]-9h-purin-6-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe