CID 18965979

Win-68056

Structural Information

Molecular Formula
C17H19I3N2O6
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)OCCCCCC(=O)O)I)NC(=O)C)I
InChI
InChI=1S/C17H19I3N2O6/c1-8(23)21-15-12(18)11(13(19)16(14(15)20)22-9(2)24)17(27)28-7-5-3-4-6-10(25)26/h3-7H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKey
LJDIBKHDVCEULG-UHFFFAOYSA-N
Compound name
6-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

727.8377 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.84498 203.9
[M+Na]+ 750.82692 189.8
[M-H]- 726.83042 194.0
[M+NH4]+ 745.87152 201.4
[M+K]+ 766.80086 203.8
[M+H-H2O]+ 710.83496 190.7
[M+HCOO]- 772.83590 206.7
[M+CH3COO]- 786.85155 247.3
[M+Na-2H]- 748.81237 182.9
[M]+ 727.83715 200.4
[M]- 727.83825 200.4
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

patents stripe