PubChemLite - Schembl8310887 (C10H16N6O10P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=N)(O)O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1

InChIKey

ZGPDMUBRWRJAQQ-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinimyl hydrogen phosphate

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]+	443.04758	192.1
[M+Na]+	465.02952	196.3
[M-H]-	441.03302	184.7
[M+NH4]+	460.07412	191.6
[M+K]+	481.00346	195.7
[M+H-H2O]+	425.03756	177.2
[M+HCOO]-	487.03850	194.3
[M+CH3COO]-	501.05415	222.0
[M+Na-2H]-	463.01497	188.9
[M]+	442.03975	188.3
[M]-	442.04085	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.04758

192.1

[M+Na]+

465.02952

196.3

[M-H]-

441.03302

184.7

[M+NH4]+

460.07412

191.6

[M+K]+

481.00346

195.7

[M+H-H2O]+

425.03756

177.2

[M+HCOO]-

487.03850

194.3

[M+CH3COO]-

501.05415

222.0

[M+Na-2H]-

463.01497

188.9

[M]+

442.03975

188.3

[M]-

442.04085

188.3

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

Schembl8310887

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe