CID 5274129

Stddutp

Structural Information

Molecular Formula
C17H21N2O13P3
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=O)NC2=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C17H21N2O13P3/c20-16-13(7-6-12-4-2-1-3-5-12)10-19(17(21)18-16)15-9-8-14(30-15)11-29-34(25,26)32-35(27,28)31-33(22,23)24/h1-7,10,14-15H,8-9,11H2,(H,25,26)(H,27,28)(H,18,20,21)(H2,22,23,24)/b7-6+/t14-,15+/m0/s1
InChIKey
UUDJXIZLEIMFHI-MFHOCJEASA-N
Compound name
[[(2S,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.02563 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.03291 209.0
[M+Na]+ 577.01485 208.5
[M-H]- 553.01835 206.9
[M+NH4]+ 572.05945 207.0
[M+K]+ 592.98879 211.7
[M+H-H2O]+ 537.02289 193.6
[M+HCOO]- 599.02383 232.1
[M+CH3COO]- 613.03948 234.7
[M+Na-2H]- 575.00030 204.6
[M]+ 554.02508 210.3
[M]- 554.02618 210.3
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.