CID 207409

Brn 1232466

Structural Information

Molecular Formula
C17H18I4N2O5
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCOCC2)I)I
InChI
InChI=1S/C17H18I4N2O5/c1-2-3-8(17(26)27)22-15(24)9-11(18)13(20)10(14(21)12(9)19)16(25)23-4-6-28-7-5-23/h8H,2-7H2,1H3,(H,22,24)(H,26,27)/t8-/m0/s1
InChIKey
JYQBSKKJXSNJTD-QMMMGPOBSA-N
Compound name
(2S)-2-[[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.7395 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.74678 215.0
[M+Na]+ 860.72872 201.6
[M+NH4]+ 855.77332 207.5
[M+K]+ 876.70266 206.7
[M-H]- 836.73222 202.3
[M+Na-2H]- 858.71417 197.2
[M]+ 837.73895 207.3
[M]- 837.74005 207.3
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.