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
5
Annotation Hits

72
References

1041
Patents

563.1265 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.133776 220.2
[M+Na]+ 586.115718 220.8
[M-H]- 562.119224 217.8
[M+NH4]+ 581.160323 234.0
[M+K]+ 602.089658 218.5
[M+H-H2O]+ 546.123760 215.2
[M+HCOO]- 608.124701 227.9
[M+CH3COO]- 622.140351 221.4
[M+Na-2H]- 584.101166 212.9
[M]+ 563.12595142 224.3
[M]- 563.12704858 224.3
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