PubChemLite - 1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxylic acid (C8H13N3O12P2)

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)O

InChI

InChI=1S/C8H13N3O12P2/c12-4-3(1-21-25(19,20)23-24(16,17)18)22-7(5(4)13)11-2-9-6(10-11)8(14)15/h2-5,7,12-13H,1H2,(H,14,15)(H,19,20)(H2,16,17,18)/t3-,4-,5-,7-/m1/s1

InChIKey

ZYFRBXHTMBYELH-FNKGTGPASA-N

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazole-3-carboxylic acid

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]+	406.00472	174.9
[M+Na]+	427.98666	177.0
[M-H]-	403.99016	169.4
[M+NH4]+	423.03126	179.2
[M+K]+	443.96060	180.9
[M+H-H2O]+	387.99470	164.6
[M+HCOO]-	449.99564	193.4
[M+CH3COO]-	464.01129	206.6
[M+Na-2H]-	425.97211	174.3
[M]+	404.99689	176.5
[M]-	404.99799	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.00472

174.9

[M+Na]+

427.98666

177.0

[M-H]-

403.99016

169.4

[M+NH4]+

423.03126

179.2

[M+K]+

443.96060

180.9

[M+H-H2O]+

387.99470

164.6

[M+HCOO]-

449.99564

193.4

[M+CH3COO]-

464.01129

206.6

[M+Na-2H]-

425.97211

174.3

[M]+

404.99689

176.5

[M]-

404.99799

176.5

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

1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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