CID 207411

Brn 1231710

Structural Information

Molecular Formula
C16H16I4N2O5
SMILES
C1COCCN1C(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCCCC(=O)O)I)I
InChI
InChI=1S/C16H16I4N2O5/c17-11-9(15(25)21-3-1-2-8(23)24)12(18)14(20)10(13(11)19)16(26)22-4-6-27-7-5-22/h1-7H2,(H,21,25)(H,23,24)
InChIKey
CZNMMDBIVJJEQF-UHFFFAOYSA-N
Compound name
4-[[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.7238 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.73108 206.7
[M+Na]+ 846.71302 190.8
[M-H]- 822.71652 198.9
[M+NH4]+ 841.75762 201.6
[M+K]+ 862.68696 205.2
[M+H-H2O]+ 806.72106 194.3
[M+HCOO]- 868.72200 203.4
[M+CH3COO]- 882.73765 248.7
[M+Na-2H]- 844.69847 186.1
[M]+ 823.72325 199.8
[M]- 823.72435 199.8
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

No patent data available for this compound.