CID 135434181

320kaw73

Structural Information

Molecular Formula
C23H21N7O13S
SMILES
C1=CC(=CC=C1C(=O)N/N=C/C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O
InChI
InChI=1S/C23H21N7O13S/c31-17-5-6-28(23(36)26-17)22-20(34)19(33)16(43-22)10-25-44(41,42)14-3-1-11(2-4-14)21(35)27-24-9-12-7-13(29(37)38)8-15(18(12)32)30(39)40/h1-9,16,19-20,22,25,32-34H,10H2,(H,27,35)(H,26,31,36)/b24-9+/t16-,19-,20-,22-/m1/s1
InChIKey
USVBVPKTJGHOOV-INNPDXIFSA-N
Compound name
4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.0918 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.09908 225.9
[M+Na]+ 658.08102 231.8
[M-H]- 634.08452 228.2
[M+NH4]+ 653.12562 231.6
[M+K]+ 674.05496 228.9
[M+H-H2O]+ 618.08906 214.4
[M+HCOO]- 680.09000 233.3
[M+CH3COO]- 694.10565 248.4
[M+Na-2H]- 656.06647 261.7
[M]+ 635.09125 274.0
[M]- 635.09235 274.0
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.