CID 64848

22708-50-5

Structural Information

Molecular Formula
C21H22I3N3O3
SMILES
CCC(CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C=C2I)I)N=CN(C)C)I)C(=O)O
InChI
InChI=1S/C21H22I3N3O3/c1-4-13(21(29)30)8-12-6-5-7-14(9-12)26-20(28)17-15(22)10-16(23)19(18(17)24)25-11-27(2)3/h5-7,9-11,13H,4,8H2,1-3H3,(H,26,28)(H,29,30)
InChIKey
KAPVDKIZHYQPKK-UHFFFAOYSA-N
Compound name
2-[[3-[[3-(dimethylaminomethylideneamino)-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.8795 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.88678 221.2
[M+Na]+ 767.86872 206.4
[M-H]- 743.87222 213.6
[M+NH4]+ 762.91332 218.3
[M+K]+ 783.84266 219.6
[M+H-H2O]+ 727.87676 206.1
[M+HCOO]- 789.87770 225.2
[M+CH3COO]- 803.89335 254.2
[M+Na-2H]- 765.85417 200.1
[M]+ 744.87895 216.0
[M]- 744.88005 216.0
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.