CID 64850

Brn 2794812

Structural Information

Molecular Formula
C22H23I3N2O4
SMILES
CCC(CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C=C2I)I)N(CC)C(=O)C)I)C(=O)O
InChI
InChI=1S/C22H23I3N2O4/c1-4-14(22(30)31)9-13-7-6-8-15(10-13)26-21(29)18-16(23)11-17(24)20(19(18)25)27(5-2)12(3)28/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,26,29)(H,30,31)
InChIKey
SWUXAZKPYJQPIF-UHFFFAOYSA-N
Compound name
2-[[3-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.8792 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.88648 231.9
[M+Na]+ 782.86842 219.6
[M+NH4]+ 777.91302 224.6
[M+K]+ 798.84236 223.3
[M-H]- 758.87192 218.9
[M+Na-2H]- 780.85387 210.1
[M]+ 759.87865 224.0
[M]- 759.87975 224.0
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.