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

2
Patents

672.8319 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.83918 195.1
[M+Na]+ 695.82112 181.3
[M-H]- 671.82462 184.7
[M+NH4]+ 690.86572 194.0
[M+K]+ 711.79506 195.2
[M+H-H2O]+ 655.82916 182.0
[M+HCOO]- 717.83010 197.9
[M+CH3COO]- 731.84575 239.7
[M+Na-2H]- 693.80657 175.3
[M]+ 672.83135 191.8
[M]- 672.83245 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