CID 207382

Brn 1232891

Structural Information

Molecular Formula
C17H16I4N2O5
SMILES
C1C[C@H](N(C1)C(=O)C2=C(C(=C(C(=C2I)I)C(=O)N3CCOCC3)I)I)C(=O)O
InChI
InChI=1S/C17H16I4N2O5/c18-11-9(15(24)22-4-6-28-7-5-22)12(19)14(21)10(13(11)20)16(25)23-3-1-2-8(23)17(26)27/h8H,1-7H2,(H,26,27)/t8-/m0/s1
InChIKey
YMFDHJFUMRTIRD-QMMMGPOBSA-N
Compound name
(2S)-1-[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.7238 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.73108 202.5
[M+Na]+ 858.71302 187.0
[M-H]- 834.71652 195.2
[M+NH4]+ 853.75762 197.4
[M+K]+ 874.68696 201.0
[M+H-H2O]+ 818.72106 190.3
[M+HCOO]- 880.72200 198.0
[M+CH3COO]- 894.73765 248.1
[M+Na-2H]- 856.69847 181.3
[M]+ 835.72325 194.7
[M]- 835.72435 194.7
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.