CID 215224

Brn 2927937

Structural Information

Molecular Formula
C22H30I3N3O5
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)N(CC)C(=O)CC)I)C(=O)N(CC)CC)I)C(=O)O
InChI
InChI=1S/C22H30I3N3O5/c1-6-12(22(32)33)11-26-20(30)14-16(23)15(21(31)27(8-3)9-4)18(25)19(17(14)24)28(10-5)13(29)7-2/h12H,6-11H2,1-5H3,(H,26,30)(H,32,33)
InChIKey
BSKPDGFAFRGRTJ-UHFFFAOYSA-N
Compound name
2-[[[3-(diethylcarbamoyl)-5-[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.932 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.93928 215.2
[M+Na]+ 819.92122 199.7
[M-H]- 795.92472 206.7
[M+NH4]+ 814.96582 326.8
[M+K]+ 835.89516 214.8
[M+H-H2O]+ 779.92926 201.8
[M+HCOO]- 841.93020 319.3
[M+CH3COO]- 855.94585 261.3
[M+Na-2H]- 817.90667 192.0
[M]+ 796.93145 212.6
[M]- 796.93255 212.6
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.