CID 206942

Brn 2405495

Structural Information

Molecular Formula
C20H26I3N3O5
SMILES
CCC(CNC(=O)C1=C(C(=C(C(=C1I)N(CC)C(=O)C)I)N(CC)C(=O)C)I)C(=O)O
InChI
InChI=1S/C20H26I3N3O5/c1-6-12(20(30)31)9-24-19(29)13-14(21)17(25(7-2)10(4)27)16(23)18(15(13)22)26(8-3)11(5)28/h12H,6-9H2,1-5H3,(H,24,29)(H,30,31)
InChIKey
PDTDFCGVQTWSSX-UHFFFAOYSA-N
Compound name
2-[[[3,5-bis[acetyl(ethyl)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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.90798 207.4
[M+Na]+ 791.88992 192.4
[M-H]- 767.89342 199.2
[M+NH4]+ 786.93452 204.7
[M+K]+ 807.86386 207.8
[M+H-H2O]+ 751.89796 194.2
[M+HCOO]- 813.89890 210.4
[M+CH3COO]- 827.91455 258.1
[M+Na-2H]- 789.87537 185.0
[M]+ 768.90015 204.5
[M]- 768.90125 204.5
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.