PubChemLite - Troxacitabine triphosphate (C8H14N3O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

InChI

InChI=1S/C8H14N3O13P3/c9-5-1-2-11(8(12)10-5)6-3-20-7(22-6)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H2,9,10,12)(H2,13,14,15)/t6-,7-/m0/s1

InChIKey

WNZKNPIDEYYOOQ-BQBZGAKWSA-N

Compound name

[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] 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]+	453.98122	184.6
[M+Na]+	475.96316	185.7
[M-H]-	451.96666	181.2
[M+NH4]+	471.00776	186.0
[M+K]+	491.93710	191.8
[M+H-H2O]+	435.97120	170.6
[M+HCOO]-	497.97214	210.4
[M+CH3COO]-	511.98779	220.8
[M+Na-2H]-	473.94861	190.4
[M]+	452.97339	177.0
[M]-	452.97449	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.98122

184.6

[M+Na]+

475.96316

185.7

[M-H]-

451.96666

181.2

[M+NH4]+

471.00776

186.0

[M+K]+

491.93710

191.8

[M+H-H2O]+

435.97120

170.6

[M+HCOO]-

497.97214

210.4

[M+CH3COO]-

511.98779

220.8

[M+Na-2H]-

473.94861

190.4

[M]+

452.97339

177.0

[M]-

452.97449

177.0

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

Troxacitabine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe