CID 39523

Brn 2402033

Structural Information

Molecular Formula
C14H14I3N3O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCCC(=O)O)I)C(=O)NC)I
InChI
InChI=1S/C14H14I3N3O5/c1-5(21)20-12-10(16)7(13(24)18-2)9(15)8(11(12)17)14(25)19-4-3-6(22)23/h3-4H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
InChIKey
PGMIGSJOVKTOBC-UHFFFAOYSA-N
Compound name
3-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

684.8068 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.81408 195.3
[M+Na]+ 707.79602 181.5
[M-H]- 683.79952 185.9
[M+NH4]+ 702.84062 193.7
[M+K]+ 723.76996 195.6
[M+H-H2O]+ 667.80406 182.3
[M+HCOO]- 729.80500 199.3
[M+CH3COO]- 743.82065 244.1
[M+Na-2H]- 705.78147 175.4
[M]+ 684.80625 189.9
[M]- 684.80735 189.9
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