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 209.2
[M+Na]+ 805.90552 194.3
[M-H]- 781.90902 201.6
[M+NH4]+ 800.95012 206.6
[M+K]+ 821.87946 209.9
[M+H-H2O]+ 765.91356 195.9
[M+HCOO]- 827.91450 212.9
[M+CH3COO]- 841.93015 260.9
[M+Na-2H]- 803.89097 187.0
[M]+ 782.91575 207.6
[M]- 782.91685 207.6
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.