PubChemLite - 3allylazttp (C13H20N5O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)CC=C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C13H20N5O13P3/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/h3,6,9-11H,1,4-5,7H2,2H3,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,10+,11+/m0/s1

InChIKey

QPMLCEPYZBUIRY-HBNTYKKESA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-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]+	548.03432	222.4
[M+Na]+	570.01626	234.0
[M-H]-	546.01976	236.9
[M+NH4]+	565.06086	232.7
[M+K]+	585.99020	217.1
[M+H-H2O]+	530.02430	193.3
[M+HCOO]-	592.02524	254.5
[M+CH3COO]-	606.04089	238.5
[M+Na-2H]-	568.00171	217.6
[M]+	547.02649	215.1
[M]-	547.02759	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.03432

222.4

[M+Na]+

570.01626

234.0

[M-H]-

546.01976

236.9

[M+NH4]+

565.06086

232.7

[M+K]+

585.99020

217.1

[M+H-H2O]+

530.02430

193.3

[M+HCOO]-

592.02524

254.5

[M+CH3COO]-

606.04089

238.5

[M+Na-2H]-

568.00171

217.6

[M]+

547.02649

215.1

[M]-

547.02759

215.1

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

3allylazttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe