CID 5460212

Chebi:18302

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)N/C=N\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey
QOUSHGMTBIIAHR-KEOHHSTQSA-N
Compound name
[(2R,3S,4R,5R)-5-[(Z)-[[5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

32
Patents

577.0822 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.089476 216.3
[M+Na]+ 600.071418 217.6
[M-H]- 576.074924 213.8
[M+NH4]+ 595.116023 216.5
[M+K]+ 616.045358 225.9
[M+H-H2O]+ 560.079460 204.1
[M+HCOO]- 622.080401 218.6
[M+CH3COO]- 636.096051 222.9
[M+Na-2H]- 598.056866 221.6
[M]+ 577.08165142 210.0
[M]- 577.08274858 210.0
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

No patent data available for this compound.