CID 447426

6,7-dioxo-5h-8-ribitylaminolumazine

Structural Information

Molecular Formula
C11H14N4O8
SMILES
C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
InChI
InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1
InChIKey
MIBROOURCUHKMD-RPDRRWSUSA-N
Compound name
8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,5-dihydropteridine-2,4,6,7-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

127
Patents

330.08118 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08846 168.9
[M+Na]+ 353.07040 176.9
[M-H]- 329.07390 160.4
[M+NH4]+ 348.11500 173.5
[M+K]+ 369.04434 172.2
[M+H-H2O]+ 313.07844 161.7
[M+HCOO]- 375.07938 175.8
[M+CH3COO]- 389.09503 196.2
[M+Na-2H]- 351.05585 169.5
[M]+ 330.08063 166.5
[M]- 330.08173 166.5
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

patents stripe