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 210.0
[M+Na]+ 858.71302 196.9
[M+NH4]+ 853.75762 202.8
[M+K]+ 874.68696 202.7
[M-H]- 834.71652 197.7
[M+Na-2H]- 856.69847 192.9
[M]+ 835.72325 202.5
[M]- 835.72435 202.5
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.