CID 196535

Ara-butp

Structural Information

Molecular Formula
C13H23N2O15P3
SMILES
CCCCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C13H23N2O15P3/c1-2-3-4-7-5-15(13(19)14-11(7)18)12-10(17)9(16)8(28-12)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h5,8-10,12,16-17H,2-4,6H2,1H3,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22)/t8-,9-,10+,12-/m1/s1
InChIKey
SGQOYOKALDBANZ-MWGHHZFTSA-N
Compound name
[[(2R,3S,4S,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.0311 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.03838 198.0
[M+Na]+ 563.02032 202.4
[M-H]- 539.02382 195.6
[M+NH4]+ 558.06492 198.1
[M+K]+ 578.99426 195.9
[M+H-H2O]+ 523.02836 185.0
[M+HCOO]- 585.02930 201.0
[M+CH3COO]- 599.04495 232.9
[M+Na-2H]- 561.00577 200.6
[M]+ 540.03055 185.4
[M]- 540.03165 185.4
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.