CID 207413

Brn 2192570

Structural Information

Molecular Formula
C16H16I4N2O6
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N(C)CC(=O)O)I)I)C(=O)O
InChI
InChI=1S/C16H16I4N2O6/c1-3-6(16(27)28)4-21-14(25)8-10(17)12(19)9(13(20)11(8)18)15(26)22(2)5-7(23)24/h6H,3-5H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)
InChIKey
RMQZBBIQBHEMQV-UHFFFAOYSA-N
Compound name
2-[[[4-[carboxymethyl(methyl)carbamoyl]-2,3,5,6-tetraiodobenzoyl]amino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.7187 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.72598 195.0
[M+Na]+ 862.70792 179.5
[M-H]- 838.71142 187.7
[M+NH4]+ 857.75252 191.1
[M+K]+ 878.68186 194.7
[M+H-H2O]+ 822.71596 184.0
[M+HCOO]- 884.71690 193.8
[M+CH3COO]- 898.73255 252.2
[M+Na-2H]- 860.69337 174.3
[M]+ 839.71815 190.2
[M]- 839.71925 190.2
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.