CID 205920

19014-73-4

Structural Information

Molecular Formula
C15H17I3N2O5
SMILES
CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)OC)CC(=O)OC)I)I
InChI
InChI=1S/C15H17I3N2O5/c1-8(21)19-15-11(17)4-10(16)9(14(15)18)5-20(6-12(22)24-2)7-13(23)25-3/h4H,5-7H2,1-3H3,(H,19,21)
InChIKey
JOFWQAFCXCEUCR-UHFFFAOYSA-N
Compound name
methyl 2-[(3-acetamido-2,4,6-triiodophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.8272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.83448 193.4
[M+Na]+ 708.81642 179.8
[M-H]- 684.81992 184.9
[M+NH4]+ 703.86102 192.7
[M+K]+ 724.79036 194.8
[M+H-H2O]+ 668.82446 180.1
[M+HCOO]- 730.82540 198.3
[M+CH3COO]- 744.84105 244.8
[M+Na-2H]- 706.80187 174.1
[M]+ 685.82665 191.1
[M]- 685.82775 191.1
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.