PubChemLite - Inosine diphosphate (C10H14N4O11P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

JPXZQMKKFWMMGK-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-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]+	429.02071	184.1
[M+Na]+	451.00265	187.4
[M+NH4]+	446.04725	181.7
[M+K]+	466.97659	196.9
[M-H]-	427.00615	177.3
[M+Na-2H]-	448.98810	180.1
[M]+	428.01288	181.3
[M]-	428.01398	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.02071

184.1

[M+Na]+

451.00265

187.4

[M+NH4]+

446.04725

181.7

[M+K]+

466.97659

196.9

[M-H]-

427.00615

177.3

[M+Na-2H]-

448.98810

180.1

[M]+

428.01288

181.3

[M]-

428.01398

181.3

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

Inosine diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe