CID 3038466

Iotriside

Structural Information

Molecular Formula
C16H20I3N3O7
SMILES
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)N)I
InChI
InChI=1S/C16H20I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)8(14(20)27)11(17)9(13(10)19)15(28)21-2-6(25)4-23/h6-7,23-26H,2-5H2,1H3,(H2,20,27)(H,21,28)
InChIKey
ZFOVUHQJAMLXDS-UHFFFAOYSA-N
Compound name
3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

310
Patents

746.8435 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.850776 215.1
[M+Na]+ 769.832718 199.5
[M-H]- 745.836224 204.0
[M+NH4]+ 764.877323 210.9
[M+K]+ 785.806658 214.4
[M+H-H2O]+ 729.840760 201.9
[M+HCOO]- 791.841701 215.3
[M+CH3COO]- 805.857351 249.6
[M+Na-2H]- 767.818166 191.6
[M]+ 746.84295142 208.6
[M]- 746.84404858 208.6
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