CID 90659329

Dehypoxanthine futalosinate

Structural Information

Molecular Formula
C14H16O7
SMILES
C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)O)O)O
InChI
InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14-/m1/s1
InChIKey
XWPBBHHZDYSYMS-HKUMRIAESA-N
Compound name
3-[3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]propanoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

296.0896 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09688 163.7
[M+Na]+ 319.07882 169.2
[M-H]- 295.08232 166.0
[M+NH4]+ 314.12342 176.4
[M+K]+ 335.05276 167.6
[M+H-H2O]+ 279.08686 158.1
[M+HCOO]- 341.08780 178.6
[M+CH3COO]- 355.10345 193.6
[M+Na-2H]- 317.06427 161.9
[M]+ 296.08905 163.0
[M]- 296.09015 163.0
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.