CID 135434183

1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[[(e)-(2-hydroxy-3,5-dinitro-phenyl)methyleneamino]oxymethyl]tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H15N5O11
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO/N=C/C3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)O)O
InChI
InChI=1S/C16H15N5O11/c22-11-1-2-19(16(26)18-11)15-14(25)13(24)10(32-15)6-31-17-5-7-3-8(20(27)28)4-9(12(7)23)21(29)30/h1-5,10,13-15,23-25H,6H2,(H,18,22,26)/b17-5+/t10-,13-,14-,15-/m1/s1
InChIKey
IPKISLBKVSERLZ-XJVAEANUSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.0768 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08408 194.2
[M+Na]+ 476.06602 196.8
[M-H]- 452.06952 199.4
[M+NH4]+ 471.11062 195.4
[M+K]+ 492.03996 186.6
[M+H-H2O]+ 436.07406 192.6
[M+HCOO]- 498.07500 211.8
[M+CH3COO]- 512.09065 213.9
[M+Na-2H]- 474.05147 201.2
[M]+ 453.07625 191.1
[M]- 453.07735 191.1
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.