CID 101145775

1174712-87-8

Structural Information

Molecular Formula
C17H20I3N3O7
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCOC(=O)C)I
InChI
InChI=1S/C17H20I3N3O7/c1-7(25)23-15-13(19)10(16(28)21-3-4-30-8(2)26)12(18)11(14(15)20)17(29)22-5-9(27)6-24/h9,24,27H,3-6H2,1-2H3,(H,21,28)(H,22,29)(H,23,25)
InChIKey
DHGMNWUFCBIXGM-UHFFFAOYSA-N
Compound name
2-[[3-acetamido-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.8435 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.850776 214.2
[M+Na]+ 781.832718 199.0
[M-H]- 757.836224 203.9
[M+NH4]+ 776.877323 210.3
[M+K]+ 797.806658 213.6
[M+H-H2O]+ 741.840760 200.8
[M+HCOO]- 803.841701 216.2
[M+CH3COO]- 817.857351 250.8
[M+Na-2H]- 779.818166 192.3
[M]+ 758.84295142 209.4
[M]- 758.84404858 209.4
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

No patent data available for this compound.