CID 206937

Brn 2406172

Structural Information

Molecular Formula
C21H28I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)N(CC)CC(=O)O)I)N(CC)C(=O)CC)I
InChI
InChI=1S/C21H28I3N3O5/c1-6-12(28)26(9-4)19-16(22)15(21(32)25(8-3)11-14(30)31)17(23)20(18(19)24)27(10-5)13(29)7-2/h6-11H2,1-5H3,(H,30,31)
InChIKey
GKZSPXWLEQWBAA-UHFFFAOYSA-N
Compound name
2-[[3,5-bis[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]-ethylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.9163 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.92358 236.9
[M+Na]+ 805.90552 223.0
[M+NH4]+ 800.95012 267.4
[M+K]+ 821.87946 227.4
[M-H]- 781.90902 222.4
[M+Na-2H]- 803.89097 213.0
[M]+ 782.91575 228.2
[M]- 782.91685 228.2
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.