PubChemLite - Azt-dhp (*quaternary salt*) (C17H19N6O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=C[N+](=CC=C3)C)N=[N+]=[N-]

InChI

InChI=1S/C17H18N6O5/c1-10-7-23(17(26)19-15(10)24)14-6-12(20-21-18)13(28-14)9-27-16(25)11-4-3-5-22(2)8-11/h3-5,7-8,12-14H,6,9H2,1-2H3/p+1/t12-,13+,14+/m0/s1

InChIKey

SYNPPQUWZKSCKW-BFHYXJOUSA-O

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate

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]+	388.14898	191.9
[M+Na]+	410.13092	198.0
[M-H]-	386.13442	200.7
[M+NH4]+	405.17552	198.3
[M+K]+	426.10486	184.4
[M+H-H2O]+	370.13896	187.5
[M+HCOO]-	432.13990	213.9
[M+CH3COO]-	446.15555	211.6
[M+Na-2H]-	408.11637	199.3
[M]+	387.14115	189.7
[M]-	387.14225	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.14898

191.9

[M+Na]+

410.13092

198.0

[M-H]-

386.13442

200.7

[M+NH4]+

405.17552

198.3

[M+K]+

426.10486

184.4

[M+H-H2O]+

370.13896

187.5

[M+HCOO]-

432.13990

213.9

[M+CH3COO]-

446.15555

211.6

[M+Na-2H]-

408.11637

199.3

[M]+

387.14115

189.7

[M]-

387.14225

189.7

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

Azt-dhp (quaternary salt)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe