CID 498047

Schembl301946

Structural Information

Molecular Formula
C16H22HgN6O7
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)[Hg]CC(CNC(=O)NC(=O)CCC(=O)O)OC
InChI
InChI=1S/C9H15N2O5.C7H8N4O2.Hg/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);3H,1-2H3,(H,8,9,12);/q;;+1/p-1
InChIKey
UUXWHPPAFYXVSM-UHFFFAOYSA-M
Compound name
[3-(3-carboxypropanoylcarbamoylamino)-2-methoxypropyl]-(1,3-dimethyl-2,6-dioxopurin-7-yl)mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

612.1257 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.13298 229.9
[M+Na]+ 635.11492 235.3
[M-H]- 611.11842 227.9
[M+NH4]+ 630.15952 234.1
[M+K]+ 651.08886 232.7
[M+H-H2O]+ 595.12296 219.0
[M+HCOO]- 657.12390 245.0
[M+CH3COO]- 671.13955 238.0
[M+Na-2H]- 633.10037 225.8
[M]+ 612.12515 237.7
[M]- 612.12625 237.7
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.