CID 563154

61595-77-5

Structural Information

Molecular Formula
C36H32N2O4
SMILES
C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=O)COC3=CC=CC=C3OCC(=O)N(CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C36H32N2O4/c39-35(37(31-19-9-3-10-20-31)25-29-15-5-1-6-16-29)27-41-33-23-13-14-24-34(33)42-28-36(40)38(32-21-11-4-12-22-32)26-30-17-7-2-8-18-30/h1-24H,25-28H2
InChIKey
PVWNDKPREJPMNY-UHFFFAOYSA-N
Compound name
N-benzyl-2-[2-[2-(N-benzylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

164
Patents

556.2362 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.243476 237.9
[M+Na]+ 579.225418 236.2
[M-H]- 555.228924 252.5
[M+NH4]+ 574.270023 239.2
[M+K]+ 595.199358 232.4
[M+H-H2O]+ 539.233460 222.3
[M+HCOO]- 601.234401 258.9
[M+CH3COO]- 615.250051 258.2
[M+Na-2H]- 577.210866 238.0
[M]+ 556.23565142 238.9
[M]- 556.23674858 238.9
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