CID 5273562

(1r)-1,4-anhydro-2-deoxy-5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-1-(2-hydroxyphenyl)-d-erythro-pentitol

Structural Information

Molecular Formula
C11H17O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=CC=CC=C2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H17O13P3/c12-8-4-2-1-3-7(8)10-5-9(13)11(22-10)6-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-4,9-13H,5-6H2,(H,17,18)(H,19,20)(H2,14,15,16)/t9-,10+,11+/m0/s1
InChIKey
UKIIQSIRNKCICR-HBNTYKKESA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(2-hydroxyphenyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.9882 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.99548 187.9
[M+Na]+ 472.97742 188.7
[M-H]- 448.98092 183.7
[M+NH4]+ 468.02202 178.5
[M+K]+ 488.95136 192.6
[M+H-H2O]+ 432.98546 175.7
[M+HCOO]- 494.98640 205.4
[M+CH3COO]- 509.00205 214.9
[M+Na-2H]- 470.96287 191.5
[M]+ 449.98765 190.7
[M]- 449.98875 190.7
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.