CID 64849

Brn 2793919

Structural Information

Molecular Formula
C21H21I3N2O4
SMILES
CCC(CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C=C2I)I)N(C)C(=O)C)I)C(=O)O
InChI
InChI=1S/C21H21I3N2O4/c1-4-13(21(29)30)8-12-6-5-7-14(9-12)25-20(28)17-15(22)10-16(23)19(18(17)24)26(3)11(2)27/h5-7,9-10,13H,4,8H2,1-3H3,(H,25,28)(H,29,30)
InChIKey
XIIRYRVUZWCCQV-UHFFFAOYSA-N
Compound name
2-[[3-[[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.8635 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.87078 229.2
[M+Na]+ 768.85272 217.0
[M+NH4]+ 763.89732 222.0
[M+K]+ 784.82666 220.8
[M-H]- 744.85622 216.1
[M+Na-2H]- 766.83817 207.5
[M]+ 745.86295 221.2
[M]- 745.86405 221.2
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.