CID 3015133

Brn 2793481

Structural Information

Molecular Formula
C20H21I3N2O4
SMILES
CCCCC(C(=O)O)OC1=CC=CC(=C1)NC(=O)CC2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C20H21I3N2O4/c1-2-3-7-16(20(27)28)29-12-6-4-5-11(8-12)25-17(26)9-13-14(21)10-15(22)19(24)18(13)23/h4-6,8,10,16H,2-3,7,9,24H2,1H3,(H,25,26)(H,27,28)
InChIKey
XHNCIFYFDSSGKW-UHFFFAOYSA-N
Compound name
2-[3-[[2-(3-amino-2,4,6-triiodophenyl)acetyl]amino]phenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.8635 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.87078 225.9
[M+Na]+ 756.85272 211.0
[M-H]- 732.85622 216.3
[M+NH4]+ 751.89732 222.3
[M+K]+ 772.82666 223.5
[M+H-H2O]+ 716.86076 210.9
[M+HCOO]- 778.86170 227.7
[M+CH3COO]- 792.87735 248.2
[M+Na-2H]- 754.83817 203.6
[M]+ 733.86295 219.6
[M]- 733.86405 219.6
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.