CID 453361

1,7-dideaza-6-no2-d4ptp

Structural Information

Molecular Formula
C12H14N3O13P3
SMILES
C1=C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC3=C(C=CN=C32)[N+](=O)[O-]
InChI
InChI=1S/C12H14N3O13P3/c16-15(17)10-3-5-13-12-9(10)4-6-14(12)11-2-1-8(26-11)7-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-6,8,11H,7H2,(H,21,22)(H,23,24)(H2,18,19,20)/t8-,11+/m0/s1
InChIKey
ZAHIUJPYUHFDBC-GZMMTYOYSA-N
Compound name
[hydroxy-[[(2S,5R)-5-(4-nitropyrrolo[2,3-b]pyridin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.97394 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.98122 187.7
[M+Na]+ 523.96316 187.4
[M-H]- 499.96666 187.0
[M+NH4]+ 519.00776 203.7
[M+K]+ 539.93710 188.8
[M+H-H2O]+ 483.97120 179.5
[M+HCOO]- 545.97214 226.5
[M+CH3COO]- 559.98779 219.0
[M+Na-2H]- 521.94861 198.5
[M]+ 500.97339 200.0
[M]- 500.97449 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.