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 201.1
[M+Na]+ 480.08907 205.9
[M-H]- 456.09257 193.2
[M+NH4]+ 475.13367 201.7
[M+K]+ 496.06301 204.4
[M+H-H2O]+ 440.09711 190.9
[M+HCOO]- 502.09805 210.5
[M+CH3COO]- 516.11370 228.0
[M+Na-2H]- 478.07452 200.7
[M]+ 457.09930 201.4
[M]- 457.10040 201.4
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.