CID 211239

22714-25-6

Structural Information

Molecular Formula
C19H19I3N2O4
SMILES
CCCC(C(=O)O)OC1=CC=CC(=C1)NC(=O)CC2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C19H19I3N2O4/c1-2-4-15(19(26)27)28-11-6-3-5-10(7-11)24-16(25)8-12-13(20)9-14(21)18(23)17(12)22/h3,5-7,9,15H,2,4,8,23H2,1H3,(H,24,25)(H,26,27)
InChIKey
MWIJULOLZFZDSQ-UHFFFAOYSA-N
Compound name
2-[3-[[2-(3-amino-2,4,6-triiodophenyl)acetyl]amino]phenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.8479 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.85518 222.0
[M+Na]+ 742.83712 207.4
[M-H]- 718.84062 212.6
[M+NH4]+ 737.88172 218.8
[M+K]+ 758.81106 220.0
[M+H-H2O]+ 702.84516 207.2
[M+HCOO]- 764.84610 224.0
[M+CH3COO]- 778.86175 246.5
[M+Na-2H]- 740.82257 200.1
[M]+ 719.84735 215.5
[M]- 719.84845 215.5
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.