Datp (C10H16N5O12P3)

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)O

InChI

InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChIKey

SUYVUBYJARFZHO-RRKCRQDMSA-N

Compound name

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-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]+	492.008096	194.2
[M+Na]+	513.990038	199.4
[M-H]-	489.993544	188.6
[M+NH4]+	509.034643	193.8
[M+K]+	529.963978	195.7
[M+H-H2O]+	473.998080	179.2
[M+HCOO]-	535.999021	196.6
[M+CH3COO]-	550.014671	227.2
[M+Na-2H]-	511.975486	186.0
[M]+	491.00027142	184.6
[M]-	491.00136858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.008096

194.2

[M+Na]+

513.990038

199.4

[M-H]-

489.993544

188.6

[M+NH4]+

509.034643

193.8

[M+K]+

529.963978

195.7

[M+H-H2O]+

473.998080

179.2

[M+HCOO]-

535.999021

196.6

[M+CH3COO]-

550.014671

227.2

[M+Na-2H]-

511.975486

186.0

[M]+

491.00027142

184.6

[M]-

491.00136858

184.6

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

Datp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe