PubChemLite - Ns00117613 (C19H16N6O6)

Structural Information

Molecular Formula

SMILES

C1=CN=CC=C1C2=NC(=NN2C3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=NC=C4)C#N

InChI

InChI=1S/C19H16N6O6/c20-8-11-7-10(3-6-22-11)16-23-17(9-1-4-21-5-2-9)25(24-16)18-14(28)12(26)13(27)15(31-18)19(29)30/h1-7,12-15,18,26-28H,(H,29,30)/t12-,13-,14+,15-,18?/m0/s1

InChIKey

PXFJUSGWRQLDOE-ZBCYVVTKSA-N

Compound name

(2S,3S,4S,5R)-6-[3-(2-cyanopyridin-4-yl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]-3,4,5-trihydroxyoxane-2-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]+	425.12041	194.0
[M+Na]+	447.10235	201.7
[M-H]-	423.10585	193.7
[M+NH4]+	442.14695	193.0
[M+K]+	463.07629	196.2
[M+H-H2O]+	407.11039	175.5
[M+HCOO]-	469.11133	198.8
[M+CH3COO]-	483.12698	198.2
[M+Na-2H]-	445.08780	190.8
[M]+	424.11258	186.0
[M]-	424.11368	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12041

194.0

[M+Na]+

447.10235

201.7

[M-H]-

423.10585

193.7

[M+NH4]+

442.14695

193.0

[M+K]+

463.07629

196.2

[M+H-H2O]+

407.11039

175.5

[M+HCOO]-

469.11133

198.8

[M+CH3COO]-

483.12698

198.2

[M+Na-2H]-

445.08780

190.8

[M]+

424.11258

186.0

[M]-

424.11368

186.0

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

Ns00117613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe