CID 30828

Iolidonic acid

Structural Information

Molecular Formula

C₁₅H₁₆I₃NO₃

SMILES

CCC(CC1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O

InChI

InChI=1S/C15H16I3NO3/c1-2-8(15(21)22)6-9-10(16)7-11(17)14(13(9)18)19-5-3-4-12(19)20/h7-8H,2-6H2,1H3,(H,21,22)

InChIKey

MJGWMPWEXXUAPD-UHFFFAOYSA-N

Compound name

2-[[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 79
Patents: 638.8264 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	639.833676	176.4
[M+Na]+	661.815618	163.7
[M-H]-	637.819124	166.9
[M+NH4]+	656.860223	176.7
[M+K]+	677.789558	176.4
[M+H-H2O]+	621.823660	163.9
[M+HCOO]-	683.824601	178.3
[M+CH3COO]-	697.840251	234.3
[M+Na-2H]-	659.801066	157.2
[M]+	638.82585142	170.3
[M]-	638.82694858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe