PubChemLite - Ribavirin 5'-diphosphate(3-) (C8H14N4O11P2)

Structural Information

Molecular Formula

SMILES

C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N

InChI

InChI=1S/C8H14N4O11P2/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(22-8)1-21-25(19,20)23-24(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1

InChIKey

HWSPXPQHONXITJ-AFCXAGJDSA-N

Compound name

[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-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]+	405.02071	175.7
[M+Na]+	427.00265	177.6
[M-H]-	403.00615	171.1
[M+NH4]+	422.04725	180.2
[M+K]+	442.97659	181.2
[M+H-H2O]+	387.01069	164.9
[M+HCOO]-	449.01163	195.9
[M+CH3COO]-	463.02728	211.3
[M+Na-2H]-	424.98810	174.8
[M]+	404.01288	175.9
[M]-	404.01398	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.02071

175.7

[M+Na]+

427.00265

177.6

[M-H]-

403.00615

171.1

[M+NH4]+

422.04725

180.2

[M+K]+

442.97659

181.2

[M+H-H2O]+

387.01069

164.9

[M+HCOO]-

449.01163

195.9

[M+CH3COO]-

463.02728

211.3

[M+Na-2H]-

424.98810

174.8

[M]+

404.01288

175.9

[M]-

404.01398

175.9

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

Ribavirin 5'-diphosphate(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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