PubChemLite - Adenosine-2'-5'-diphosphate (C10H15N5O10P2)

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)O)O)OP(=O)(O)O)N

InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

InChIKey

AEOBEOJCBAYXBA-KQYNXXCUSA-N

Compound name

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen 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]+	428.03670	185.6
[M+Na]+	450.01864	189.4
[M-H]-	426.02214	181.6
[M+NH4]+	445.06324	189.2
[M+K]+	465.99258	191.8
[M+H-H2O]+	410.02668	174.3
[M+HCOO]-	472.02762	205.2
[M+CH3COO]-	486.04327	216.7
[M+Na-2H]-	448.00409	186.1
[M]+	427.02887	187.1
[M]-	427.02997	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.03670

185.6

[M+Na]+

450.01864

189.4

[M-H]-

426.02214

181.6

[M+NH4]+

445.06324

189.2

[M+K]+

465.99258

191.8

[M+H-H2O]+

410.02668

174.3

[M+HCOO]-

472.02762

205.2

[M+CH3COO]-

486.04327

216.7

[M+Na-2H]-

448.00409

186.1

[M]+

427.02887

187.1

[M]-

427.02997

187.1

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

Adenosine-2'-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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