PubChemLite - 8-oxo-gtp (C10H16N5O15P3)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1

InChIKey

JCHLKIQZUXYLPW-UMMCILCDSA-N

Compound name

[[(2R,3S,4R,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-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]+	539.99288	198.1
[M+Na]+	561.97482	202.2
[M-H]-	537.97832	193.0
[M+NH4]+	557.01942	197.6
[M+K]+	577.94876	199.7
[M+H-H2O]+	521.98286	184.4
[M+HCOO]-	583.98380	200.2
[M+CH3COO]-	597.99945	234.3
[M+Na-2H]-	559.96027	191.4
[M]+	538.98505	186.7
[M]-	538.98615	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.99288

198.1

[M+Na]+

561.97482

202.2

[M-H]-

537.97832

193.0

[M+NH4]+

557.01942

197.6

[M+K]+

577.94876

199.7

[M+H-H2O]+

521.98286

184.4

[M+HCOO]-

583.98380

200.2

[M+CH3COO]-

597.99945

234.3

[M+Na-2H]-

559.96027

191.4

[M]+

538.98505

186.7

[M]-

538.98615

186.7

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

8-oxo-gtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe