CID 162345530

Ns00133510

Structural Information

Molecular Formula
C17H22ClI2N3O8
SMILES
CC(C(=O)N)OC1=C(C(=C(C(=C1Cl)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I
InChI
InChI=1S/C17H22ClI2N3O8/c1-6(15(21)28)31-14-11(18)9(16(29)22-7(2-24)3-25)12(19)10(13(14)20)17(30)23-8(4-26)5-27/h6-8,24-27H,2-5H2,1H3,(H2,21,28)(H,22,29)(H,23,30)
InChIKey
UFQHCGLICIOEHX-UHFFFAOYSA-N
Compound name
5-(1-amino-1-oxopropan-2-yl)oxy-4-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.9185 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.925776 232.5
[M+Na]+ 707.907718 221.1
[M-H]- 683.911224 220.6
[M+NH4]+ 702.952323 229.5
[M+K]+ 723.881658 231.3
[M+H-H2O]+ 667.915760 220.2
[M+HCOO]- 729.916701 232.7
[M+CH3COO]- 743.932351 247.6
[M+Na-2H]- 705.893166 207.1
[M]+ 684.91795142 228.7
[M]- 684.91904858 228.7
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.