CID 207373

Brn 2228957

Structural Information

Molecular Formula
C14H12I4N2O6
SMILES
CCN(CC(=O)O)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(=O)O)I)I
InChI
InChI=1S/C14H12I4N2O6/c1-2-20(4-6(23)24)14(26)8-11(17)9(15)7(10(16)12(8)18)13(25)19-3-5(21)22/h2-4H2,1H3,(H,19,25)(H,21,22)(H,23,24)
InChIKey
MULDLEGRGXSNSV-UHFFFAOYSA-N
Compound name
2-[[4-[carboxymethyl(ethyl)carbamoyl]-2,3,5,6-tetraiodobenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.6874 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.69468 191.7
[M+Na]+ 834.67662 176.6
[M-H]- 810.68012 184.5
[M+NH4]+ 829.72122 188.2
[M+K]+ 850.65056 191.7
[M+H-H2O]+ 794.68466 180.7
[M+HCOO]- 856.68560 191.1
[M+CH3COO]- 870.70125 249.7
[M+Na-2H]- 832.66207 171.8
[M]+ 811.68685 186.8
[M]- 811.68795 186.8
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.