CID 207427

Brn 0503697

Structural Information

Molecular Formula
C15H12I4N2O6
SMILES
C1C[C@H](N(C1)C(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCC(=O)O)I)I)C(=O)O
InChI
InChI=1S/C15H12I4N2O6/c16-9-7(13(24)20-4-6(22)23)10(17)12(19)8(11(9)18)14(25)21-3-1-2-5(21)15(26)27/h5H,1-4H2,(H,20,24)(H,22,23)(H,26,27)/t5-/m0/s1
InChIKey
YTMJCJUZAUBZAH-YFKPBYRVSA-N
Compound name
(2S)-1-[4-(carboxymethylcarbamoyl)-2,3,5,6-tetraiodobenzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.6874 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.69468 193.5
[M+Na]+ 846.67662 178.4
[M-H]- 822.68012 186.2
[M+NH4]+ 841.72122 189.7
[M+K]+ 862.65056 192.7
[M+H-H2O]+ 806.68466 182.5
[M+HCOO]- 868.68560 191.3
[M+CH3COO]- 882.70125 247.9
[M+Na-2H]- 844.66207 173.0
[M]+ 823.68685 187.1
[M]- 823.68795 187.1
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.