PubChemLite - [[(2s,4s)-4-(4-amino-2-oxo-1,3,5-triazin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C7H13N4O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H13N4O13P3/c8-6-9-3-11(7(12)10-6)4-1-20-5(22-4)2-21-26(16,17)24-27(18,19)23-25(13,14)15/h3-5H,1-2H2,(H,16,17)(H,18,19)(H2,8,10,12)(H2,13,14,15)/t4-,5-/m0/s1

InChIKey

SOSZZNVAMAHSAU-WHFBIAKZSA-N

Compound name

[[(2S,4S)-4-(4-amino-2-oxo-1,3,5-triazin-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]+	454.97648	187.0
[M+Na]+	476.95842	189.9
[M-H]-	452.96192	181.8
[M+NH4]+	472.00302	186.2
[M+K]+	492.93236	185.4
[M+H-H2O]+	436.96646	169.6
[M+HCOO]-	498.96740	189.2
[M+CH3COO]-	512.98305	220.9
[M+Na-2H]-	474.94387	186.6
[M]+	453.96865	175.3
[M]-	453.96975	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.97648

187.0

[M+Na]+

476.95842

189.9

[M-H]-

452.96192

181.8

[M+NH4]+

472.00302

186.2

[M+K]+

492.93236

185.4

[M+H-H2O]+

436.96646

169.6

[M+HCOO]-

498.96740

189.2

[M+CH3COO]-

512.98305

220.9

[M+Na-2H]-

474.94387

186.6

[M]+

453.96865

175.3

[M]-

453.96975

175.3

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

[[(2s,4s)-4-(4-amino-2-oxo-1,3,5-triazin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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