CID 502089

N-[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl]-2-(2-hydroxy-3,5-dinitro-benzylideneaminooxy)-acetamide

Structural Information

Molecular Formula
C18H18N6O12
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CNC(=O)CON=CC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)O)O
InChI
InChI=1S/C18H18N6O12/c25-12-1-2-22(18(30)21-12)17-16(29)15(28)11(36-17)6-19-13(26)7-35-20-5-8-3-9(23(31)32)4-10(14(8)27)24(33)34/h1-5,11,15-17,27-29H,6-7H2,(H,19,26)(H,21,25,30)/t11-,15-,16-,17-/m1/s1
InChIKey
SNPFSCLDFRGRQN-GAEVZRCVSA-N
Compound name
N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]oxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.09827 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.10555 212.3
[M+Na]+ 533.08749 215.3
[M-H]- 509.09099 211.9
[M+NH4]+ 528.13209 216.2
[M+K]+ 549.06143 214.3
[M+H-H2O]+ 493.09553 201.2
[M+HCOO]- 555.09647 218.3
[M+CH3COO]- 569.11212 226.5
[M+Na-2H]- 531.07294 245.3
[M]+ 510.09772 250.6
[M]- 510.09882 250.6
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.