PubChemLite - Fdatp (C10H15FN5O11P3)

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)F

InChI

InChI=1S/C10H15FN5O11P3/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,1-2H2,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChIKey

KGLDGJOFBBFSRO-RRKCRQDMSA-N

Compound name

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-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]+	494.00378	194.0
[M+Na]+	515.98572	202.8
[M-H]-	491.98922	191.7
[M+NH4]+	511.03032	196.9
[M+K]+	531.95966	200.1
[M+H-H2O]+	475.99376	179.6
[M+HCOO]-	537.99470	199.7
[M+CH3COO]-	552.01035	228.8
[M+Na-2H]-	513.97117	188.9
[M]+	492.99595	188.4
[M]-	492.99705	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.00378

194.0

[M+Na]+

515.98572

202.8

[M-H]-

491.98922

191.7

[M+NH4]+

511.03032

196.9

[M+K]+

531.95966

200.1

[M+H-H2O]+

475.99376

179.6

[M+HCOO]-

537.99470

199.7

[M+CH3COO]-

552.01035

228.8

[M+Na-2H]-

513.97117

188.9

[M]+

492.99595

188.4

[M]-

492.99705

188.4

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

Fdatp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe