CID 473663

Etttp

Structural Information

Molecular Formula
C13H21N2O15P3
SMILES
CCC(=O)[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C13H21N2O15P3/c1-3-8(16)13(6-27-32(23,24)30-33(25,26)29-31(20,21)22)9(17)4-10(28-13)15-5-7(2)11(18)14-12(15)19/h5,9-10,17H,3-4,6H2,1-2H3,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22)/t9-,10+,13-/m0/s1
InChIKey
IAJQVXMMHRQCPE-CWSCBRNRSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-propanoyloxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.0155 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.02278 186.3
[M+Na]+ 561.00472 191.0
[M-H]- 537.00822 185.2
[M+NH4]+ 556.04932 186.8
[M+K]+ 576.97866 182.5
[M+H-H2O]+ 521.01276 173.1
[M+HCOO]- 583.01370 189.9
[M+CH3COO]- 597.02935 232.3
[M+Na-2H]- 558.99017 190.5
[M]+ 538.01495 176.1
[M]- 538.01605 176.1
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.