CID 64849

Brn 2793919

Structural Information

Molecular Formula
C21H21I3N2O4
SMILES
CCC(CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C=C2I)I)N(C)C(=O)C)I)C(=O)O
InChI
InChI=1S/C21H21I3N2O4/c1-4-13(21(29)30)8-12-6-5-7-14(9-12)25-20(28)17-15(22)10-16(23)19(18(17)24)26(3)11(2)27/h5-7,9-10,13H,4,8H2,1-3H3,(H,25,28)(H,29,30)
InChIKey
XIIRYRVUZWCCQV-UHFFFAOYSA-N
Compound name
2-[[3-[[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.8635 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.87078 217.9
[M+Na]+ 768.85272 203.1
[M-H]- 744.85622 209.6
[M+NH4]+ 763.89732 214.6
[M+K]+ 784.82666 216.6
[M+H-H2O]+ 728.86076 203.3
[M+HCOO]- 790.86170 220.0
[M+CH3COO]- 804.87735 251.7
[M+Na-2H]- 766.83817 195.9
[M]+ 745.86295 212.6
[M]- 745.86405 212.6
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.