CID 215223

Brn 2926742

Structural Information

Molecular Formula
C20H26I3N3O5
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)C(=O)NCC)I)N(CC)C(=O)CC)I)C(=O)O
InChI
InChI=1S/C20H26I3N3O5/c1-5-10(20(30)31)9-25-19(29)13-14(21)12(18(28)24-7-3)15(22)17(16(13)23)26(8-4)11(27)6-2/h10H,5-9H2,1-4H3,(H,24,28)(H,25,29)(H,30,31)
InChIKey
BSKGWEKOVITWMB-UHFFFAOYSA-N
Compound name
2-[[[3-(ethylcarbamoyl)-5-[ethyl(propanoyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.9007 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.90798 211.9
[M+Na]+ 791.88992 196.8
[M-H]- 767.89342 202.9
[M+NH4]+ 786.93452 208.8
[M+K]+ 807.86386 211.3
[M+H-H2O]+ 751.89796 198.6
[M+HCOO]- 813.89890 214.5
[M+CH3COO]- 827.91455 256.4
[M+Na-2H]- 789.87537 189.4
[M]+ 768.90015 208.2
[M]- 768.90125 208.2
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.