8-oxo-dgdp (C10H15N5O11P2)

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)O)O

InChI

InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

InChIKey

LJMLTZSNWOCYNQ-VPENINKCSA-N

Compound name

[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-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]+	444.031596	188.9
[M+Na]+	466.013538	193.0
[M-H]-	442.017044	181.7
[M+NH4]+	461.058143	188.2
[M+K]+	481.987478	191.0
[M+H-H2O]+	426.021580	174.1
[M+HCOO]-	488.022521	191.0
[M+CH3COO]-	502.038171	218.1
[M+Na-2H]-	463.998986	183.4
[M]+	443.02377142	182.6
[M]-	443.02486858	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.031596

188.9

[M+Na]+

466.013538

193.0

[M-H]-

442.017044

181.7

[M+NH4]+

461.058143

188.2

[M+K]+

481.987478

191.0

[M+H-H2O]+

426.021580

174.1

[M+HCOO]-

488.022521

191.0

[M+CH3COO]-

502.038171

218.1

[M+Na-2H]-

463.998986

183.4

[M]+

443.02377142

182.6

[M]-

443.02486858

182.6

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

8-oxo-dgdp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe