CID 46943210

Ncgc607

Structural Information

Molecular Formula
C24H22IN3O4
SMILES
CN(C1=CC=CC=C1)C(=O)CNC(=O)C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)I
InChI
InChI=1S/C24H22IN3O4/c1-28(19-7-3-2-4-8-19)23(30)15-26-24(31)20-9-5-6-10-21(20)32-16-22(29)27-18-13-11-17(25)12-14-18/h2-14H,15-16H2,1H3,(H,26,31)(H,27,29)
InChIKey
HFVDMJQQAKLUSN-UHFFFAOYSA-N
Compound name
2-[2-(4-iodoanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

35
Patents

543.0655 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.07278 223.6
[M+Na]+ 566.05472 218.2
[M-H]- 542.05822 225.6
[M+NH4]+ 561.09932 226.5
[M+K]+ 582.02866 221.4
[M+H-H2O]+ 526.06276 208.2
[M+HCOO]- 588.06370 241.3
[M+CH3COO]- 602.07935 243.1
[M+Na-2H]- 564.04017 211.7
[M]+ 543.06495 221.3
[M]- 543.06605 221.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe