8-oxo-datp (C10H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H16N5O13P3/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1

InChIKey

KQEYPBIHTGDPHF-KVQBGUIXSA-N

Compound name

[[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-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]+	508.003036	194.7
[M+Na]+	529.984978	199.5
[M-H]-	505.988484	189.2
[M+NH4]+	525.029583	194.2
[M+K]+	545.958918	196.2
[M+H-H2O]+	489.993020	180.1
[M+HCOO]-	551.993961	197.0
[M+CH3COO]-	566.009611	229.1
[M+Na-2H]-	527.970426	186.9
[M]+	506.99521142	184.5
[M]-	506.99630858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.003036

194.7

[M+Na]+

529.984978

199.5

[M-H]-

505.988484

189.2

[M+NH4]+

525.029583

194.2

[M+K]+

545.958918

196.2

[M+H-H2O]+

489.993020

180.1

[M+HCOO]-

551.993961

197.0

[M+CH3COO]-

566.009611

229.1

[M+Na-2H]-

527.970426

186.9

[M]+

506.99521142

184.5

[M]-

506.99630858

184.5

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

8-oxo-datp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe