PubChemLite - Dapd-tp (C9H15N6O12P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=C(N=C32)N)N

InChI

InChI=1S/C9H15N6O12P3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-1-23-5(25-4)2-24-29(19,20)27-30(21,22)26-28(16,17)18/h3-5H,1-2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H4,10,11,13,14)/t4-,5-/m1/s1

InChIKey

RLPASVRLMBGVGU-RFZPGFLSSA-N

Compound name

[[(2R,4R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-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]+	493.00338	196.6
[M+Na]+	514.98532	200.5
[M-H]-	490.98882	190.7
[M+NH4]+	510.02992	196.1
[M+K]+	530.95926	199.6
[M+H-H2O]+	474.99336	183.5
[M+HCOO]-	536.99430	198.8
[M+CH3COO]-	551.00995	232.3
[M+Na-2H]-	512.97077	191.1
[M]+	491.99555	188.8
[M]-	491.99665	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.00338

196.6

[M+Na]+

514.98532

200.5

[M-H]-

490.98882

190.7

[M+NH4]+

510.02992

196.1

[M+K]+

530.95926

199.6

[M+H-H2O]+

474.99336

183.5

[M+HCOO]-

536.99430

198.8

[M+CH3COO]-

551.00995

232.3

[M+Na-2H]-

512.97077

191.1

[M]+

491.99555

188.8

[M]-

491.99665

188.8

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

Dapd-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe