CID 198101

31122-84-6

Structural Information

Molecular Formula
C18H24I3N3O7
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(CO)O)I)C(=O)N(C)CC(CO)O)I
InChI
InChI=1S/C18H24I3N3O7/c1-8(27)22-16-14(20)11(17(30)23(2)4-9(28)6-25)13(19)12(15(16)21)18(31)24(3)5-10(29)7-26/h9-10,25-26,28-29H,4-7H2,1-3H3,(H,22,27)
InChIKey
RSBZNKFYPLBYBR-UHFFFAOYSA-N
Compound name
5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

9
Patents

774.8748 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.88208 215.7
[M+Na]+ 797.86402 199.9
[M-H]- 773.86752 205.6
[M+NH4]+ 792.90862 211.5
[M+K]+ 813.83796 215.6
[M+H-H2O]+ 757.87206 202.6
[M+HCOO]- 819.87300 216.4
[M+CH3COO]- 833.88865 254.3
[M+Na-2H]- 795.84947 192.5
[M]+ 774.87425 211.0
[M]- 774.87535 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe