PubChemLite - 3'-phosphate-adenosine-5'-diphosphate (C10H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N

InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

InChIKey

GBBWIZKLHXYJOA-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-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]+	508.00304	196.5
[M+Na]+	529.98498	201.4
[M-H]-	505.98848	191.0
[M+NH4]+	525.02958	196.0
[M+K]+	545.95892	198.1
[M+H-H2O]+	489.99302	181.9
[M+HCOO]-	551.99396	198.8
[M+CH3COO]-	566.00961	229.8
[M+Na-2H]-	527.97043	188.8
[M]+	506.99521	186.3
[M]-	506.99631	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.00304

196.5

[M+Na]+

529.98498

201.4

[M-H]-

505.98848

191.0

[M+NH4]+

525.02958

196.0

[M+K]+

545.95892

198.1

[M+H-H2O]+

489.99302

181.9

[M+HCOO]-

551.99396

198.8

[M+CH3COO]-

566.00961

229.8

[M+Na-2H]-

527.97043

188.8

[M]+

506.99521

186.3

[M]-

506.99631

186.3

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

3'-phosphate-adenosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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