CID 49353

Brn 2188980

Structural Information

Molecular Formula
C15H17I3N2O6
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)OCC(CO)O)I
InChI
InChI=1S/C15H17I3N2O6/c1-6(22)19-3-9-11(16)10(15(25)26-5-8(24)4-21)13(18)14(12(9)17)20-7(2)23/h8,21,24H,3-5H2,1-2H3,(H,19,22)(H,20,23)
InChIKey
NJAUFVDIJIFKIM-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

701.8221 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.82938 200.5
[M+Na]+ 724.81132 186.3
[M-H]- 700.81482 190.0
[M+NH4]+ 719.85592 198.2
[M+K]+ 740.78526 200.5
[M+H-H2O]+ 684.81936 187.5
[M+HCOO]- 746.82030 202.7
[M+CH3COO]- 760.83595 243.1
[M+Na-2H]- 722.79677 179.6
[M]+ 701.82155 195.8
[M]- 701.82265 195.8
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