CID 206940

Brn 2423331

Structural Information

Molecular Formula
C19H24I3N3O5
SMILES
CCN(CC(=O)O)C(=O)C1=C(C(=C(C(=C1I)N(CC)C(=O)C)I)N(CC)C(=O)C)I
InChI
InChI=1S/C19H24I3N3O5/c1-6-23(9-12(28)29)19(30)13-14(20)17(24(7-2)10(4)26)16(22)18(15(13)21)25(8-3)11(5)27/h6-9H2,1-5H3,(H,28,29)
InChIKey
NFVKJHJDCRXYDM-UHFFFAOYSA-N
Compound name
2-[[3,5-bis[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]-ethylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.885 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.89228 201.3
[M+Na]+ 777.87422 187.0
[M-H]- 753.87772 194.0
[M+NH4]+ 772.91882 199.4
[M+K]+ 793.84816 202.8
[M+H-H2O]+ 737.88226 188.2
[M+HCOO]- 799.88320 205.5
[M+CH3COO]- 813.89885 257.7
[M+Na-2H]- 775.85967 179.9
[M]+ 754.88445 199.4
[M]- 754.88555 199.4
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.