CID 21820031

8-demethyl-8-formylriboflavin 5'-phosphate

Structural Information

Molecular Formula
C17H19N4O10P
SMILES
CC1=CC2=C(C=C1C=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/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H,20,26,27)(H2,28,29,30)/t11-,12+,14-/m0/s1
InChIKey
OBDNCYQECBSXQY-SCRDCRAPSA-N
Compound name
[(2R,3S,4S)-5-(8-formyl-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

470.0839 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.09118 202.3
[M+Na]+ 493.07312 207.4
[M-H]- 469.07662 194.6
[M+NH4]+ 488.11772 202.6
[M+K]+ 509.04706 205.9
[M+H-H2O]+ 453.08116 191.9
[M+HCOO]- 515.08210 211.2
[M+CH3COO]- 529.09775 227.1
[M+Na-2H]- 491.05857 202.1
[M]+ 470.08335 205.2
[M]- 470.08445 205.2
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.