CID 451386

Acyclo-ttp

Structural Information

Molecular Formula
C8H15N2O13P3
SMILES
CC1=CN(C(=O)NC1=O)COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C8H15N2O13P3/c1-6-4-10(8(12)9-7(6)11)5-20-2-3-21-25(16,17)23-26(18,19)22-24(13,14)15/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H,9,11,12)(H2,13,14,15)
InChIKey
SSKIELHFEOVTHZ-UHFFFAOYSA-N
Compound name
[hydroxy-[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

439.9787 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.98598 185.4
[M+Na]+ 462.96792 187.6
[M-H]- 438.97142 190.3
[M+NH4]+ 458.01252 188.7
[M+K]+ 478.94186 172.6
[M+H-H2O]+ 422.97596 160.3
[M+HCOO]- 484.97690 209.0
[M+CH3COO]- 498.99255 214.5
[M+Na-2H]- 460.95337 169.4
[M]+ 439.97815 183.4
[M]- 439.97925 183.4
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

patents stripe