CID 42366

Brn 2913622

Structural Information

Molecular Formula
C14H14I3N3O5
SMILES
CC(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC)I)NC(=O)C)I
InChI
InChI=1S/C14H14I3N3O5/c1-4(14(24)25)19-13(23)7-8(15)6(12(22)18-3)9(16)11(10(7)17)20-5(2)21/h4H,1-3H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)
InChIKey
HSGXTFDCAGKVDK-UHFFFAOYSA-N
Compound name
2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

684.8068 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.81408 193.0
[M+Na]+ 707.79602 179.2
[M-H]- 683.79952 183.8
[M+NH4]+ 702.84062 191.5
[M+K]+ 723.76996 193.7
[M+H-H2O]+ 667.80406 180.3
[M+HCOO]- 729.80500 196.6
[M+CH3COO]- 743.82065 244.7
[M+Na-2H]- 705.78147 172.8
[M]+ 684.80625 187.4
[M]- 684.80735 187.4
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

patents stripe