CID 30789

Alpha-ethyl-3-(2-oxopiperidino)-2,4,6-triiodohydrocinnamic acid sodium salt

Structural Information

Molecular Formula
C16H18I3NO3
SMILES
CCC(CC1=C(C(=C(C=C1I)I)N2CCCCC2=O)I)C(=O)O
InChI
InChI=1S/C16H18I3NO3/c1-2-9(16(22)23)7-10-11(17)8-12(18)15(14(10)19)20-6-4-3-5-13(20)21/h8-9H,2-7H2,1H3,(H,22,23)
InChIKey
IWTHENMBNLSGNQ-UHFFFAOYSA-N
Compound name
2-[[2,4,6-triiodo-3-(2-oxopiperidin-1-yl)phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.8421 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.84938 182.2
[M+Na]+ 675.83132 168.4
[M-H]- 651.83482 172.0
[M+NH4]+ 670.87592 180.8
[M+K]+ 691.80526 181.2
[M+H-H2O]+ 635.83936 168.8
[M+HCOO]- 697.84030 182.3
[M+CH3COO]- 711.85595 236.4
[M+Na-2H]- 673.81677 163.1
[M]+ 652.84155 174.8
[M]- 652.84265 174.8
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.