CID 3008474

3-npntp

Structural Information

Molecular Formula
C9H15N2O15P3
SMILES
C1=CN(C=C1[N+](=O)[O-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H15N2O15P3/c12-7-6(4-23-28(19,20)26-29(21,22)25-27(16,17)18)24-9(8(7)13)10-2-1-5(3-10)11(14)15/h1-3,6-9,12-13H,4H2,(H,19,20)(H,21,22)(H2,16,17,18)/t6-,7-,8-,9-/m1/s1
InChIKey
UUOGRNOYHWMCBH-FNCVBFRFSA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-nitropyrrol-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.96854 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.97582 185.1
[M+Na]+ 506.95776 190.0
[M-H]- 482.96126 187.2
[M+NH4]+ 502.00236 210.0
[M+K]+ 522.93170 190.6
[M+H-H2O]+ 466.96580 174.1
[M+HCOO]- 528.96674 229.4
[M+CH3COO]- 542.98239 212.6
[M+Na-2H]- 504.94321 197.0
[M]+ 483.96799 187.3
[M]- 483.96909 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.