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]+ 759.85078 214.2
[M+Na]+ 781.83272 199.0
[M-H]- 757.83622 203.9
[M+NH4]+ 776.87732 210.3
[M+K]+ 797.80666 213.6
[M+H-H2O]+ 741.84076 200.8
[M+HCOO]- 803.84170 216.2
[M+CH3COO]- 817.85735 250.8
[M+Na-2H]- 779.81817 192.3
[M]+ 758.84295 209.4
[M]- 758.84405 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.