CID 131733

Rck-136

Structural Information

Molecular Formula
C17H23I3N2O4
SMILES
CCC(CC1=C(C(=C(C=C1I)I)NC(=O)CN(CC)CCO)I)C(=O)O
InChI
InChI=1S/C17H23I3N2O4/c1-3-10(17(25)26)7-11-12(18)8-13(19)16(15(11)20)21-14(24)9-22(4-2)5-6-23/h8,10,23H,3-7,9H2,1-2H3,(H,21,24)(H,25,26)
InChIKey
DWBKQIMYWZACBK-UHFFFAOYSA-N
Compound name
2-[[3-[[2-[ethyl(2-hydroxyethyl)amino]acetyl]amino]-2,4,6-triiodophenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.8792 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.88648 203.8
[M+Na]+ 722.86842 188.9
[M-H]- 698.87192 193.4
[M+NH4]+ 717.91302 201.9
[M+K]+ 738.84236 202.6
[M+H-H2O]+ 682.87646 190.5
[M+HCOO]- 744.87740 206.1
[M+CH3COO]- 758.89305 245.5
[M+Na-2H]- 720.85387 182.6
[M]+ 699.87865 199.2
[M]- 699.87975 199.2
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

No patent data available for this compound.