CID 71308358

100940-62-3

Structural Information

Molecular Formula
C9H15HgN3O14P3
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)[Hg]
InChI
InChI=1S/C9H15N3O14P3.Hg/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);/t4-,6-,7-,8-;/m1./s1
InChIKey
HEHOFJICVBUXGE-IAIGYFSYSA-N
Compound name
[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

683.9473 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.95458 204.6
[M+Na]+ 706.93652 208.7
[M-H]- 682.94002 201.5
[M+NH4]+ 701.98112 204.4
[M+K]+ 722.91046 203.2
[M+H-H2O]+ 666.94456 190.8
[M+HCOO]- 728.94550 207.1
[M+CH3COO]- 742.96115 237.0
[M+Na-2H]- 704.92197 208.3
[M]+ 683.94675 191.5
[M]- 683.94785 191.5
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.