CID 64850

Brn 2794812

Structural Information

Molecular Formula
C22H23I3N2O4
SMILES
CCC(CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C=C2I)I)N(CC)C(=O)C)I)C(=O)O
InChI
InChI=1S/C22H23I3N2O4/c1-4-14(22(30)31)9-13-7-6-8-15(10-13)26-21(29)18-16(23)11-17(24)20(19(18)25)27(5-2)12(3)28/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,26,29)(H,30,31)
InChIKey
SWUXAZKPYJQPIF-UHFFFAOYSA-N
Compound name
2-[[3-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.8792 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.88648 221.8
[M+Na]+ 782.86842 206.7
[M-H]- 758.87192 213.3
[M+NH4]+ 777.91302 218.2
[M+K]+ 798.84236 220.1
[M+H-H2O]+ 742.87646 207.1
[M+HCOO]- 804.87740 223.7
[M+CH3COO]- 818.89305 253.3
[M+Na-2H]- 780.85387 199.4
[M]+ 759.87865 216.7
[M]- 759.87975 216.7
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.