CID 451387

Acyclo-utp

Structural Information

Molecular Formula
C7H13N2O13P3
SMILES
C1=CN(C(=O)NC1=O)COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C7H13N2O13P3/c10-6-1-2-9(7(11)8-6)5-19-3-4-20-24(15,16)22-25(17,18)21-23(12,13)14/h1-2H,3-5H2,(H,15,16)(H,17,18)(H,8,10,11)(H2,12,13,14)
InChIKey
JUBHTBGOUQPPKQ-UHFFFAOYSA-N
Compound name
[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

425.96304 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.97032 180.2
[M+Na]+ 448.95226 182.7
[M-H]- 424.95576 185.0
[M+NH4]+ 443.99686 183.3
[M+K]+ 464.92620 166.8
[M+H-H2O]+ 408.96030 155.4
[M+HCOO]- 470.96124 204.1
[M+CH3COO]- 484.97689 210.2
[M+Na-2H]- 446.93771 164.8
[M]+ 425.96249 178.1
[M]- 425.96359 178.1
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

patents stripe