PubChemLite - Azidutp (C9H13IN5O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C9H13IN5O13P3/c10-4-2-15(9(17)12-8(4)16)7-1-5(13-14-11)6(26-7)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,5-7H,1,3H2,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1

InChIKey

JCXBGIIEVIIVJV-RRKCRQDMSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-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]+	619.88408	206.6
[M+Na]+	641.86602	210.7
[M-H]-	617.86952	205.8
[M+NH4]+	636.91062	242.1
[M+K]+	657.83996	206.8
[M+H-H2O]+	601.87406	195.1
[M+HCOO]-	663.87500	263.2
[M+CH3COO]-	677.89065	233.1
[M+Na-2H]-	639.85147	220.6
[M]+	618.87625	210.9
[M]-	618.87735	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.88408

206.6

[M+Na]+

641.86602

210.7

[M-H]-

617.86952

205.8

[M+NH4]+

636.91062

242.1

[M+K]+

657.83996

206.8

[M+H-H2O]+

601.87406

195.1

[M+HCOO]-

663.87500

263.2

[M+CH3COO]-

677.89065

233.1

[M+Na-2H]-

639.85147

220.6

[M]+

618.87625

210.9

[M]-

618.87735

210.9

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

Azidutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe