PubChemLite - [[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid (C11H16F2N5O11P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C11H16F2N5O11P3/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-30(21,22)29-32(26,27)11(12,13)31(23,24)25/h3,6-8H,2,4H2,1H3,(H,21,22)(H,26,27)(H,15,19,20)(H2,23,24,25)/t6-,7+,8+/m0/s1

InChIKey

ARFXIFSRSDFVEA-XLPZGREQSA-N

Compound name

[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

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]+	526.01003	204.6
[M+Na]+	547.99197	216.0
[M-H]-	523.99547	219.4
[M+NH4]+	543.03657	212.6
[M+K]+	563.96591	200.6
[M+H-H2O]+	508.00001	173.1
[M+HCOO]-	570.00095	236.1
[M+CH3COO]-	584.01660	230.8
[M+Na-2H]-	545.97742	214.2
[M]+	525.00220	195.1
[M]-	525.00330	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.01003

204.6

[M+Na]+

547.99197

216.0

[M-H]-

523.99547

219.4

[M+NH4]+

543.03657

212.6

[M+K]+

563.96591

200.6

[M+H-H2O]+

508.00001

173.1

[M+HCOO]-

570.00095

236.1

[M+CH3COO]-

584.01660

230.8

[M+Na-2H]-

545.97742

214.2

[M]+

525.00220

195.1

[M]-

525.00330

195.1

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

[[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe