Trabodenoson (C15H20N6O6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[N+](=O)[O-])O)O

InChI

InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1

InChIKey

AQLVRTWKJDTWQQ-SDBHATRESA-N

Compound name

[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate

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]+	381.151716	177.7
[M+Na]+	403.133658	181.6
[M-H]-	379.137164	183.2
[M+NH4]+	398.178263	186.0
[M+K]+	419.107598	176.1
[M+H-H2O]+	363.141700	173.5
[M+HCOO]-	425.142641	194.2
[M+CH3COO]-	439.158291	207.7
[M+Na-2H]-	401.119106	180.5
[M]+	380.14389142	175.7
[M]-	380.14498858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.151716

177.7

[M+Na]+

403.133658

181.6

[M-H]-

379.137164

183.2

[M+NH4]+

398.178263

186.0

[M+K]+

419.107598

176.1

[M+H-H2O]+

363.141700

173.5

[M+HCOO]-

425.142641

194.2

[M+CH3COO]-

439.158291

207.7

[M+Na-2H]-

401.119106

180.5

[M]+

380.14389142

175.7

[M]-

380.14498858

175.7

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

Trabodenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe