CID 207024

Brn 2406401

Structural Information

Molecular Formula
C24H26I3N3O5
SMILES
CCN(C1=C(C(=C(C(=C1I)C(=O)N(CC2=CC=CC=C2)CC(=O)O)I)N(CC)C(=O)C)I)C(=O)C
InChI
InChI=1S/C24H26I3N3O5/c1-5-29(14(3)31)22-19(25)18(20(26)23(21(22)27)30(6-2)15(4)32)24(35)28(13-17(33)34)12-16-10-8-7-9-11-16/h7-11H,5-6,12-13H2,1-4H3,(H,33,34)
InChIKey
NAQZGEYZRXFMCX-UHFFFAOYSA-N
Compound name
2-[benzyl-[3,5-bis[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.9007 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.90798 230.1
[M+Na]+ 839.88992 214.4
[M-H]- 815.89342 223.3
[M+NH4]+ 834.93452 225.7
[M+K]+ 855.86386 229.4
[M+H-H2O]+ 799.89796 215.0
[M+HCOO]- 861.89890 233.1
[M+CH3COO]- 875.91455 263.6
[M+Na-2H]- 837.87537 207.2
[M]+ 816.90015 226.8
[M]- 816.90125 226.8
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.