PubChemLite - [(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate (C10H16N6O10P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N)N

InChI

InChI=1S/C10H16N6O10P2/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,19,20,21)(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1

InChIKey

LOLGBDCHBIGJHI-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono 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	194.4
[M+Na]+	465.02952	198.8
[M-H]-	441.03302	186.9
[M+NH4]+	460.07412	193.9
[M+K]+	481.00346	197.8
[M+H-H2O]+	425.03756	179.5
[M+HCOO]-	487.03850	196.6
[M+CH3COO]-	501.05415	223.9
[M+Na-2H]-	463.01497	191.1
[M]+	442.03975	190.8
[M]-	442.04085	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.04758

194.4

[M+Na]+

465.02952

198.8

[M-H]-

441.03302

186.9

[M+NH4]+

460.07412

193.9

[M+K]+

481.00346

197.8

[M+H-H2O]+

425.03756

179.5

[M+HCOO]-

487.03850

196.6

[M+CH3COO]-

501.05415

223.9

[M+Na-2H]-

463.01497

191.1

[M]+

442.03975

190.8

[M]-

442.04085

190.8

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

[(2~{r},3~{s},4~{r},5~{r})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe