PubChemLite - 3'-amino-3'-datp (C10H17N6O11P3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

RTDWSTYJRAZSBP-RRKCRQDMSA-N

Compound name

[[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 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]+	491.02408	196.1
[M+Na]+	513.00602	201.3
[M-H]-	489.00952	190.3
[M+NH4]+	508.05062	195.9
[M+K]+	528.97996	198.7
[M+H-H2O]+	473.01406	180.9
[M+HCOO]-	535.01500	198.6
[M+CH3COO]-	549.03065	231.8
[M+Na-2H]-	510.99147	189.9
[M]+	490.01625	189.0
[M]-	490.01735	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.02408

196.1

[M+Na]+

513.00602

201.3

[M-H]-

489.00952

190.3

[M+NH4]+

508.05062

195.9

[M+K]+

528.97996

198.7

[M+H-H2O]+

473.01406

180.9

[M+HCOO]-

535.01500

198.6

[M+CH3COO]-

549.03065

231.8

[M+Na-2H]-

510.99147

189.9

[M]+

490.01625

189.0

[M]-

490.01735

189.0

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

3'-amino-3'-datp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe