CID 102004064

Chebi:139569

Structural Information

Molecular Formula
C16H20N5O9P
SMILES
CC1=CC2=C(C=C1N)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/C16H20N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,22-24H,4-5,17H2,1H3,(H,20,25,26)(H2,27,28,29)/t10-,11+,13-/m0/s1
InChIKey
LFSZWRDSWJUUAL-LOWVWBTDSA-N
Compound name
[(2R,3S,4S)-5-(8-amino-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

457.09985 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.10713 200.0
[M+Na]+ 480.08907 206.0
[M+NH4]+ 475.13367 198.2
[M+K]+ 496.06301 208.9
[M-H]- 456.09257 193.3
[M+Na-2H]- 478.07452 196.1
[M]+ 457.09930 197.8
[M]- 457.10040 197.8
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.