PubChemLite - 7-(.beta.-d-ribofuranosyl)-4-(4-nitrobenzylthio)imidazo[4,5-d][1,2,3]triazine (C16H16N6O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC2=NN=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H16N6O6S/c23-5-10-12(24)13(25)16(28-10)21-7-17-11-14(21)18-20-19-15(11)29-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-25H,5-6H2/t10-,12-,13-,16-/m1/s1

InChIKey

HOOXYDXVLVXSJT-XNIJJKJLSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-[(4-nitrophenyl)methylsulfanyl]imidazo[4,5-d]triazin-7-yl]oxolane-3,4-diol

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]+	421.09248	188.9
[M+Na]+	443.07442	196.4
[M-H]-	419.07792	192.6
[M+NH4]+	438.11902	193.3
[M+K]+	459.04836	187.8
[M+H-H2O]+	403.08246	185.1
[M+HCOO]-	465.08340	198.9
[M+CH3COO]-	479.09905	210.2
[M+Na-2H]-	441.05987	191.4
[M]+	420.08465	190.7
[M]-	420.08575	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.09248

188.9

[M+Na]+

443.07442

196.4

[M-H]-

419.07792

192.6

[M+NH4]+

438.11902

193.3

[M+K]+

459.04836

187.8

[M+H-H2O]+

403.08246

185.1

[M+HCOO]-

465.08340

198.9

[M+CH3COO]-

479.09905

210.2

[M+Na-2H]-

441.05987

191.4

[M]+

420.08465

190.7

[M]-

420.08575

190.7

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

7-(.beta.-d-ribofuranosyl)-4-(4-nitrobenzylthio)imidazo[4,5-d][1,2,3]triazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe