PubChemLite - 2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine (C10H17N6O11P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H17N6O11P3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(26-7)2-25-28(18,19)15-29(20,21)27-30(22,23)24/h3-7,17H,1-2H2,(H2,11,12,13)(H2,22,23,24)(H3,15,18,19,20,21)/t5-,6+,7+/m0/s1

InChIKey

WKIPJDSLGCBQCU-RRKCRQDMSA-N

Compound name

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid

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]+	491.02408	195.7
[M+Na]+	513.00602	200.8
[M-H]-	489.00952	189.8
[M+NH4]+	508.05062	195.4
[M+K]+	528.97996	198.5
[M+H-H2O]+	473.01406	180.4
[M+HCOO]-	535.01500	198.1
[M+CH3COO]-	549.03065	230.5
[M+Na-2H]-	510.99147	189.6
[M]+	490.01625	188.4
[M]-	490.01735	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.02408

195.7

[M+Na]+

513.00602

200.8

[M-H]-

489.00952

189.8

[M+NH4]+

508.05062

195.4

[M+K]+

528.97996

198.5

[M+H-H2O]+

473.01406

180.4

[M+HCOO]-

535.01500

198.1

[M+CH3COO]-

549.03065

230.5

[M+Na-2H]-

510.99147

189.6

[M]+

490.01625

188.4

[M]-

490.01735

188.4

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

2'-deoxy-5'-o-[(r)-hydroxy{[(r)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe