CID 211237

22708-55-0

Structural Information

Molecular Formula
C18H17I3N2O4
SMILES
CCC(C(=O)O)OC1=CC=CC(=C1)NC(=O)CC2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C18H17I3N2O4/c1-2-14(18(25)26)27-10-5-3-4-9(6-10)23-15(24)7-11-12(19)8-13(20)17(22)16(11)21/h3-6,8,14H,2,7,22H2,1H3,(H,23,24)(H,25,26)
InChIKey
ZDJNIHYAEHEKJB-UHFFFAOYSA-N
Compound name
2-[3-[[2-(3-amino-2,4,6-triiodophenyl)acetyl]amino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.8322 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.83948 218.1
[M+Na]+ 728.82142 203.8
[M-H]- 704.82492 208.8
[M+NH4]+ 723.86602 215.3
[M+K]+ 744.79536 216.5
[M+H-H2O]+ 688.82946 203.5
[M+HCOO]- 750.83040 220.4
[M+CH3COO]- 764.84605 244.9
[M+Na-2H]- 726.80687 196.6
[M]+ 705.83165 211.5
[M]- 705.83275 211.5
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.