CID 37822

Iopronic acid sodium salt

Structural Information

Molecular Formula
C15H18I3NO5
SMILES
CCC(COCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O
InChI
InChI=1S/C15H18I3NO5/c1-3-9(15(21)22)7-23-4-5-24-14-11(17)6-10(16)13(12(14)18)19-8(2)20/h6,9H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
YMFIJXDFAPHJIN-UHFFFAOYSA-N
Compound name
2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxymethyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

431
Patents

672.8319 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

patents stripe