CID 207384

Brn 0464097

Structural Information

Molecular Formula
C16H14I4N2O6
SMILES
CN(CC(=O)O)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCC[C@H]2C(=O)O)I)I
InChI
InChI=1S/C16H14I4N2O6/c1-21(5-7(23)24)14(25)8-10(17)12(19)9(13(20)11(8)18)15(26)22-4-2-3-6(22)16(27)28/h6H,2-5H2,1H3,(H,23,24)(H,27,28)/t6-/m0/s1
InChIKey
JPPQHAFOFQJWNP-LURJTMIESA-N
Compound name
(2S)-1-[4-[carboxymethyl(methyl)carbamoyl]-2,3,5,6-tetraiodobenzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.7031 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.71038 191.7
[M+Na]+ 860.69232 176.6
[M-H]- 836.69582 184.9
[M+NH4]+ 855.73692 188.0
[M+K]+ 876.66626 191.3
[M+H-H2O]+ 820.70036 180.8
[M+HCOO]- 882.70130 189.7
[M+CH3COO]- 896.71695 250.1
[M+Na-2H]- 858.67777 171.1
[M]+ 837.70255 186.0
[M]- 837.70365 186.0
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.