PubChemLite - Ddhgtp (C10H14N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=C(O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H14N5O13P3/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3,5,9,16H,2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t5-,9-/m1/s1

InChIKey

OZXHUXPCLAORHF-MLUIRONXSA-N

Compound name

[[(2R,3R)-2-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2,3-dihydrofuran-5-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]+	505.98738	194.3
[M+Na]+	527.96932	199.7
[M-H]-	503.97282	189.3
[M+NH4]+	523.01392	194.2
[M+K]+	543.94326	195.9
[M+H-H2O]+	487.97736	179.7
[M+HCOO]-	549.97830	196.9
[M+CH3COO]-	563.99395	228.7
[M+Na-2H]-	525.95477	186.4
[M]+	504.97955	185.6
[M]-	504.98065	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.98738

194.3

[M+Na]+

527.96932

199.7

[M-H]-

503.97282

189.3

[M+NH4]+

523.01392

194.2

[M+K]+

543.94326

195.9

[M+H-H2O]+

487.97736

179.7

[M+HCOO]-

549.97830

196.9

[M+CH3COO]-

563.99395

228.7

[M+Na-2H]-

525.95477

186.4

[M]+

504.97955

185.6

[M]-

504.98065

185.6

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

Ddhgtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe