PubChemLite - 8-oxo-gdp(3-) (C10H15N5O12P2)

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)O

InChI

InChI=1S/C10H15N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1

InChIKey

PQVZQFDCRLHZRP-UMMCILCDSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	460.02654	191.1
[M+Na]+	482.00848	195.0
[M-H]-	458.01198	184.0
[M+NH4]+	477.05308	190.4
[M+K]+	497.98242	193.3
[M+H-H2O]+	442.01652	176.8
[M+HCOO]-	504.01746	193.1
[M+CH3COO]-	518.03311	220.9
[M+Na-2H]-	479.99393	186.0
[M]+	459.01871	184.3
[M]-	459.01981	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.02654

191.1

[M+Na]+

482.00848

195.0

[M-H]-

458.01198

184.0

[M+NH4]+

477.05308

190.4

[M+K]+

497.98242

193.3

[M+H-H2O]+

442.01652

176.8

[M+HCOO]-

504.01746

193.1

[M+CH3COO]-

518.03311

220.9

[M+Na-2H]-

479.99393

186.0

[M]+

459.01871

184.3

[M]-

459.01981

184.3

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

8-oxo-gdp(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe