CID 452203

1-meoet-c-tp

Structural Information

Molecular Formula
C7H14N3O11P3
SMILES
C1=CN(C(=O)N=C1N)CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C7H14N3O11P3/c8-6-1-2-10(7(11)9-6)3-4-19-5-22(12,13)20-24(17,18)21-23(14,15)16/h1-2H,3-5H2,(H,12,13)(H,17,18)(H2,8,9,11)(H2,14,15,16)
InChIKey
JFPUKSSBXHKJCE-UHFFFAOYSA-N
Compound name
2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

408.98413 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.99141 179.9
[M+Na]+ 431.97335 177.6
[M-H]- 407.97685 177.7
[M+NH4]+ 427.01795 174.5
[M+K]+ 447.94729 185.4
[M+H-H2O]+ 391.98139 165.8
[M+HCOO]- 453.98233 195.5
[M+CH3COO]- 467.99798 213.2
[M+Na-2H]- 429.95880 184.4
[M]+ 408.98358 167.6
[M]- 408.98468 167.6
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