CID 126961202

Chebi:139571

Structural Information

Molecular Formula
C17H19N4O11P
SMILES
CC1=CC2=C(C=C1C(=O)O)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/t10-,11+,13-/m0/s1
InChIKey
IJHPVGHUQIMRPT-LOWVWBTDSA-N
Compound name
7-methyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

486.0788 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.08608 202.6
[M+Na]+ 509.06802 206.4
[M-H]- 485.07152 193.8
[M+NH4]+ 504.11262 201.4
[M+K]+ 525.04196 206.3
[M+H-H2O]+ 469.07606 192.7
[M+HCOO]- 531.07700 209.3
[M+CH3COO]- 545.09265 229.2
[M+Na-2H]- 507.05347 203.7
[M]+ 486.07825 204.6
[M]- 486.07935 204.6
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.