PubChemLite - [[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide (C11H15BF2N5O11P3)

Structural Information

Molecular Formula

SMILES

[B-][P@](=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)O)O

InChI

InChI=1S/C11H15BF2N5O11P3/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-15)7(29-8)4-28-33(12,27)30-32(25,26)11(13,14)31(22,23)24/h3,6-8H,2,4H2,1H3,(H,25,26)(H,16,20,21)(H2,22,23,24)/q-1/t6-,7+,8+,33-/m0/s1

InChIKey

QVZCFFIGFQKVRX-CBZOHTKOSA-N

Compound name

None

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]+	536.01148	218.5
[M+Na]+	557.99342	228.7
[M-H]-	533.99692	230.9
[M+NH4]+	553.03802	227.2
[M+K]+	573.96736	218.2
[M+H-H2O]+	518.00146	183.8
[M+HCOO]-	580.00240	247.9
[M+CH3COO]-	594.01805	231.3
[M+Na-2H]-	555.97887	202.7
[M]+	535.00365	207.9
[M]-	535.00475	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.01148

218.5

[M+Na]+

557.99342

228.7

[M-H]-

533.99692

230.9

[M+NH4]+

553.03802

227.2

[M+K]+

573.96736

218.2

[M+H-H2O]+

518.00146

183.8

[M+HCOO]-

580.00240

247.9

[M+CH3COO]-

594.01805

231.3

[M+Na-2H]-

555.97887

202.7

[M]+

535.00365

207.9

[M]-

535.00475

207.9

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]methoxy-[[difluoro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe