CID 34506

Brn 3015992

Structural Information

Molecular Formula
C19H18I3NO3
SMILES
CCCC(=O)N(CC1=CC=CC=C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I
InChI
InChI=1S/C19H18I3NO3/c1-2-6-16(24)23(11-12-7-4-3-5-8-12)19-15(21)10-14(20)13(18(19)22)9-17(25)26/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,25,26)
InChIKey
APXYHXSAVLWPPM-UHFFFAOYSA-N
Compound name
2-[3-[benzyl(butanoyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.8421 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.84938 207.8
[M+Na]+ 711.83132 193.8
[M-H]- 687.83482 199.0
[M+NH4]+ 706.87592 206.1
[M+K]+ 727.80526 206.4
[M+H-H2O]+ 671.83936 193.3
[M+HCOO]- 733.84030 210.7
[M+CH3COO]- 747.85595 243.0
[M+Na-2H]- 709.81677 187.7
[M]+ 688.84155 202.5
[M]- 688.84265 202.5
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.