PubChemLite - Formycin a 5'-triphosphate (C10H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H16N5O13P3/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1

InChIKey

DCMOKHVROIRMGQ-KSYZLYKTSA-N

Compound name

[[(2R,3S,4R,5S)-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-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]+	508.00304	196.4
[M+Na]+	529.98498	201.1
[M-H]-	505.98848	190.7
[M+NH4]+	525.02958	195.9
[M+K]+	545.95892	198.5
[M+H-H2O]+	489.99302	181.7
[M+HCOO]-	551.99396	198.6
[M+CH3COO]-	566.00961	228.3
[M+Na-2H]-	527.97043	188.8
[M]+	506.99521	186.0
[M]-	506.99631	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.00304

196.4

[M+Na]+

529.98498

201.1

[M-H]-

505.98848

190.7

[M+NH4]+

525.02958

195.9

[M+K]+

545.95892

198.5

[M+H-H2O]+

489.99302

181.7

[M+HCOO]-

551.99396

198.6

[M+CH3COO]-

566.00961

228.3

[M+Na-2H]-

527.97043

188.8

[M]+

506.99521

186.0

[M]-

506.99631

186.0

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

Formycin a 5'-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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