8-oxo-dgtp (C10H16N5O14P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

InChIKey

BUZOGVVQWCXXDP-VPENINKCSA-N

Compound name

[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-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]+	523.997936	195.4
[M+Na]+	545.979878	199.8
[M-H]-	521.983384	190.2
[M+NH4]+	541.024483	194.9
[M+K]+	561.953818	196.9
[M+H-H2O]+	505.987920	181.2
[M+HCOO]-	567.988861	197.6
[M+CH3COO]-	582.004511	231.3
[M+Na-2H]-	543.965326	188.1
[M]+	522.99011142	184.6
[M]-	522.99120858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.997936

195.4

[M+Na]+

545.979878

199.8

[M-H]-

521.983384

190.2

[M+NH4]+

541.024483

194.9

[M+K]+

561.953818

196.9

[M+H-H2O]+

505.987920

181.2

[M+HCOO]-

567.988861

197.6

[M+CH3COO]-

582.004511

231.3

[M+Na-2H]-

543.965326

188.1

[M]+

522.99011142

184.6

[M]-

522.99120858

184.6

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

8-oxo-dgtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe