3-[[9-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]amino]propanamide (C14H20N6O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCC(=O)N)CO)O)O

InChI

InChI=1S/C14H20N6O5/c1-14(24)10(23)7(4-21)25-13(14)20-6-19-9-11(16-3-2-8(15)22)17-5-18-12(9)20/h5-7,10,13,21,23-24H,2-4H2,1H3,(H2,15,22)(H,16,17,18)/t7-,10-,13-,14-/m1/s1

InChIKey

VTGUHITYWLHUJE-YTUKDDMISA-N

Compound name

3-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]propanamide

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	176.7
[M+Na]+	375.138718	184.8
[M-H]-	351.142224	177.5
[M+NH4]+	370.183323	187.0
[M+K]+	391.112658	182.2
[M+H-H2O]+	335.146760	169.1
[M+HCOO]-	397.147701	191.9
[M+CH3COO]-	411.163351	211.3
[M+Na-2H]-	373.124166	178.4
[M]+	352.14895142	178.1
[M]-	352.15004858	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.156776

176.7

[M+Na]+

375.138718

184.8

[M-H]-

351.142224

177.5

[M+NH4]+

370.183323

187.0

[M+K]+

391.112658

182.2

[M+H-H2O]+

335.146760

169.1

[M+HCOO]-

397.147701

191.9

[M+CH3COO]-

411.163351

211.3

[M+Na-2H]-

373.124166

178.4

[M]+

352.14895142

178.1

[M]-

352.15004858

178.1

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

3-[[9-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]amino]propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe