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]+ 769.907976 207.4
[M+Na]+ 791.889918 192.4
[M-H]- 767.893424 199.2
[M+NH4]+ 786.934523 204.7
[M+K]+ 807.863858 207.8
[M+H-H2O]+ 751.897960 194.2
[M+HCOO]- 813.898901 210.4
[M+CH3COO]- 827.914551 258.1
[M+Na-2H]- 789.875366 185.0
[M]+ 768.90015142 204.5
[M]- 768.90124858 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.