PubChemLite - 3prazttp (C13H22N5O13P3)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])C

InChI

InChI=1S/C13H22N5O13P3/c1-3-4-17-12(19)8(2)6-18(13(17)20)11-5-9(15-16-14)10(29-11)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h6,9-11H,3-5,7H2,1-2H3,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,10+,11+/m0/s1

InChIKey

AHZMGAPOARELDI-HBNTYKKESA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3-propylpyrimidin-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]+	550.04998	224.5
[M+Na]+	572.03192	235.6
[M-H]-	548.03542	238.4
[M+NH4]+	567.07652	234.5
[M+K]+	588.00586	219.0
[M+H-H2O]+	532.03996	195.3
[M+HCOO]-	594.04090	255.9
[M+CH3COO]-	608.05655	239.5
[M+Na-2H]-	570.01737	219.5
[M]+	549.04215	217.3
[M]-	549.04325	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.04998

224.5

[M+Na]+

572.03192

235.6

[M-H]-

548.03542

238.4

[M+NH4]+

567.07652

234.5

[M+K]+

588.00586

219.0

[M+H-H2O]+

532.03996

195.3

[M+HCOO]-

594.04090

255.9

[M+CH3COO]-

608.05655

239.5

[M+Na-2H]-

570.01737

219.5

[M]+

549.04215

217.3

[M]-

549.04325

217.3

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

3prazttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe