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]+ 769.907976 211.9
[M+Na]+ 791.889918 196.8
[M-H]- 767.893424 202.9
[M+NH4]+ 786.934523 208.8
[M+K]+ 807.863858 211.3
[M+H-H2O]+ 751.897960 198.6
[M+HCOO]- 813.898901 214.5
[M+CH3COO]- 827.914551 256.4
[M+Na-2H]- 789.875366 189.4
[M]+ 768.90015142 208.2
[M]- 768.90124858 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.