PubChemLite - Dhaptp (C10H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H16N5O13P3/c16-5-1-7(15-4-13-8-9(14-17)11-3-12-10(8)15)26-6(5)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-7,16-17H,1-2H2,(H,21,22)(H,23,24)(H,11,12,14)(H2,18,19,20)/t5-,6+,7+/m0/s1

InChIKey

ZARICQQUEGTEEV-RRKCRQDMSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] 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]+	508.00304	195.8
[M+Na]+	529.98498	200.4
[M-H]-	505.98848	190.0
[M+NH4]+	525.02958	195.1
[M+K]+	545.95892	197.1
[M+H-H2O]+	489.99302	180.8
[M+HCOO]-	551.99396	197.9
[M+CH3COO]-	566.00961	228.4
[M+Na-2H]-	527.97043	187.5
[M]+	506.99521	185.0
[M]-	506.99631	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.00304

195.8

[M+Na]+

529.98498

200.4

[M-H]-

505.98848

190.0

[M+NH4]+

525.02958

195.1

[M+K]+

545.95892

197.1

[M+H-H2O]+

489.99302

180.8

[M+HCOO]-

551.99396

197.9

[M+CH3COO]-

566.00961

228.4

[M+Na-2H]-

527.97043

187.5

[M]+

506.99521

185.0

[M]-

506.99631

185.0

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

Dhaptp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe