CID 206943

Brn 2405772

Structural Information

Molecular Formula
C20H26I3N3O5
SMILES
CCC(=O)N(CC)C1=C(C(=C(C(=C1I)C(=O)N(C)CC(=O)O)I)N(CC)C(=O)CC)I
InChI
InChI=1S/C20H26I3N3O5/c1-6-11(27)25(8-3)18-15(21)14(20(31)24(5)10-13(29)30)16(22)19(17(18)23)26(9-4)12(28)7-2/h6-10H2,1-5H3,(H,29,30)
InChIKey
FYLGDOJXIXKTAV-UHFFFAOYSA-N
Compound name
2-[[3,5-bis[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.9007 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.90798 234.2
[M+Na]+ 791.88992 220.4
[M+NH4]+ 786.93452 226.1
[M+K]+ 807.86386 225.0
[M-H]- 767.89342 219.8
[M+Na-2H]- 789.87537 210.5
[M]+ 768.90015 225.5
[M]- 768.90125 225.5
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.