CID 193735

Prfar

Structural Information

Molecular Formula
C15H25N5O15P2
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
InChIKey
BLKFNHOCHNCLII-GHVQHMAVSA-N
Compound name
[(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl]iminomethylamino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

20
Patents

577.0822 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.08948 212.5
[M+Na]+ 600.07142 217.4
[M+NH4]+ 595.11602 215.0
[M+K]+ 616.04536 214.1
[M-H]- 576.07492 208.0
[M+Na-2H]- 598.05687 217.5
[M]+ 577.08165 212.9
[M]- 577.08275 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe