CID 65683

Etiroxate

Structural Information

Molecular Formula
C18H17I4NO4
SMILES
CCOC(=O)C(C)(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N
InChI
InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3
InChIKey
LWZCMKGGFONJPB-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

367
Patents

818.7336 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.74088 215.1
[M+Na]+ 841.72282 202.6
[M+NH4]+ 836.76742 208.2
[M+K]+ 857.69676 207.0
[M-H]- 817.72632 202.7
[M+Na-2H]- 839.70827 198.4
[M]+ 818.73305 207.8
[M]- 818.73415 207.8
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