CID 24847622

2-(2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy)valeric acid sodium salt

Structural Information

Molecular Formula
C15H18I3NO5
SMILES
CCCC(C(=O)O)OCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I
InChI
InChI=1S/C15H18I3NO5/c1-3-4-11(15(21)22)23-5-6-24-14-10(17)7-9(16)13(12(14)18)19-8(2)20/h7,11H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
NRMOGPLIDRSNHS-UHFFFAOYSA-N
Compound name
2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

672.8319 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.839176 195.1
[M+Na]+ 695.821118 181.3
[M-H]- 671.824624 184.7
[M+NH4]+ 690.865723 194.0
[M+K]+ 711.795058 195.2
[M+H-H2O]+ 655.829160 182.0
[M+HCOO]- 717.830101 197.9
[M+CH3COO]- 731.845751 239.7
[M+Na-2H]- 693.806566 175.3
[M]+ 672.83135142 191.8
[M]- 672.83244858 191.8
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

patents stripe