2-[[[(2r,5s)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (C13H25N4O9P2S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N

InChI

InChI=1S/C13H24N4O9P2S/c1-17(2,3)6-7-23-27(19,20)26-28(21,22)24-8-12-25-11(9-29-12)16-5-4-10(14)15-13(16)18/h4-5,11-12H,6-9H2,1-3H3,(H3-,14,15,18,19,20,21,22)/p+1/t11-,12+/m0/s1

InChIKey

HJIYWGKGGCZEIB-NWDGAFQWSA-O

Compound name

2-[[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	476.089036	190.6
[M+Na]+	498.070978	191.9
[M-H]-	474.074484	191.4
[M+NH4]+	493.115583	195.2
[M+K]+	514.044918	188.6
[M+H-H2O]+	458.079020	180.8
[M+HCOO]-	520.079961	212.1
[M+CH3COO]-	534.095611	224.5
[M+Na-2H]-	496.056426	197.8
[M]+	475.08121142	194.3
[M]-	475.08230858	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.089036

190.6

[M+Na]+

498.070978

191.9

[M-H]-

474.074484

191.4

[M+NH4]+

493.115583

195.2

[M+K]+

514.044918

188.6

[M+H-H2O]+

458.079020

180.8

[M+HCOO]-

520.079961

212.1

[M+CH3COO]-

534.095611

224.5

[M+Na-2H]-

496.056426

197.8

[M]+

475.08121142

194.3

[M]-

475.08230858

194.3

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

2-[[[(2r,5s)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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