CID 32306

24340-28-1

Structural Information

Molecular Formula
C17H22I3NO4
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C(=C1I)N(CC)C(=O)CC)I)I
InChI
InChI=1S/C17H22I3NO4/c1-4-7-8-12(17(23)24)25-16-11(19)9-10(18)15(14(16)20)21(6-3)13(22)5-2/h9,12H,4-8H2,1-3H3,(H,23,24)
InChIKey
VTSSLIARSSEULO-UHFFFAOYSA-N
Compound name
2-[3-[ethyl(propanoyl)amino]-2,4,6-triiodophenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.8683 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.87558 194.0
[M+Na]+ 707.85752 180.0
[M-H]- 683.86102 184.3
[M+NH4]+ 702.90212 193.1
[M+K]+ 723.83146 194.1
[M+H-H2O]+ 667.86556 181.0
[M+HCOO]- 729.86650 196.8
[M+CH3COO]- 743.88215 243.8
[M+Na-2H]- 705.84297 173.6
[M]+ 684.86775 191.1
[M]- 684.86885 191.1
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.