CID 133065635

4a,5-dihydroriboflavine 5'-phosphate sodium salt

Structural Information

Molecular Formula
C17H23N4O9P
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13?,14-/m0/s1
InChIKey
JNFNEOXSUODPSY-PIGZVRMJSA-N
Compound name
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.12027 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12755 204.0
[M+Na]+ 481.10949 206.3
[M-H]- 457.11299 193.7
[M+NH4]+ 476.15409 204.3
[M+K]+ 497.08343 204.4
[M+H-H2O]+ 441.11753 194.6
[M+HCOO]- 503.11847 207.1
[M+CH3COO]- 517.13412 224.8
[M+Na-2H]- 479.09494 200.5
[M]+ 458.11972 200.8
[M]- 458.12082 200.8
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.