CID 453363

1,7-dideaza-4-no2-ddptp

Structural Information

Molecular Formula
C12H16N3O13P3
SMILES
C1C[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/C12H16N3O13P3/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/h3-6,8,11H,1-2,7H2,(H,21,22)(H,23,24)(H2,18,19,20)/t8-,11+/m0/s1
InChIKey
LQDNQAKAESTPST-GZMMTYOYSA-N
Compound name
[hydroxy-[[(2S,5R)-5-(4-nitropyrrolo[2,3-b]pyridin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.9896 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.99688 187.6
[M+Na]+ 525.97882 186.5
[M-H]- 501.98232 186.4
[M+NH4]+ 521.02342 206.2
[M+K]+ 541.95276 188.0
[M+H-H2O]+ 485.98686 179.6
[M+HCOO]- 547.98780 229.2
[M+CH3COO]- 562.00345 219.4
[M+Na-2H]- 523.96427 199.7
[M]+ 502.98905 199.6
[M]- 502.99015 199.6
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.