PubChemLite - [[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[dichloro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide (C11H15BCl2N5O11P3)

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(P(=O)(O)O)(Cl)Cl)O

InChI

InChI=1S/C11H15BCl2N5O11P3/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

WLNACZUUSLTKBE-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]+	567.95238	218.3
[M+Na]+	589.93432	229.2
[M-H]-	565.93782	231.8
[M+NH4]+	584.97892	228.1
[M+K]+	605.90826	219.5
[M+H-H2O]+	549.94236	185.7
[M+HCOO]-	611.94330	248.2
[M+CH3COO]-	625.95895	233.1
[M+Na-2H]-	587.91977	204.3
[M]+	566.94455	214.5
[M]-	566.94565	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.95238

218.3

[M+Na]+

589.93432

229.2

[M-H]-

565.93782

231.8

[M+NH4]+

584.97892

228.1

[M+K]+

605.90826

219.5

[M+H-H2O]+

549.94236

185.7

[M+HCOO]-

611.94330

248.2

[M+CH3COO]-

625.95895

233.1

[M+Na-2H]-

587.91977

204.3

[M]+

566.94455

214.5

[M]-

566.94565

214.5

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-[[dichloro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe