CID 12312754

Mercaptomerin sodium

Structural Information

Molecular Formula
C16H27HgNO6S
SMILES
CC1(C(CCC1(C)C(=O)O)C(=O)NCC(C[Hg]SCC(=O)O)OC)C
InChI
InChI=1S/C14H24NO4.C2H4O2S.Hg/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3;3-2(4)1-5;/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18);5H,1H2,(H,3,4);/q;;+1/p-1
InChIKey
JGMQLDDGSMLGDU-UHFFFAOYSA-M
Compound name
carboxymethylsulfanyl-[3-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]-2-methoxypropyl]mercury
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

72
References

505
Patents

563.1265 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.13378 215.4
[M+Na]+ 586.11572 216.2
[M+NH4]+ 581.16032 219.7
[M+K]+ 602.08966 210.2
[M-H]- 562.11922 210.8
[M+Na-2H]- 584.10117 213.5
[M]+ 563.12595 214.0
[M]- 563.12705 214.0
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

No patent data available for this compound.