CID 181912

67685-93-2

Structural Information

Molecular Formula
C25H24ClNO4
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C25H24ClNO4/c1-16(2)22(17-11-13-19(26)14-12-17)25(29)31-23(24(27)28)18-7-6-10-21(15-18)30-20-8-4-3-5-9-20/h3-16,22-23H,1-2H3,(H2,27,28)
InChIKey
JLMCNBQFDCVBFV-UHFFFAOYSA-N
Compound name
[2-amino-2-oxo-1-(3-phenoxyphenyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

437.13937 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.14665 203.9
[M+Na]+ 460.12859 207.2
[M-H]- 436.13209 212.2
[M+NH4]+ 455.17319 212.3
[M+K]+ 476.10253 202.9
[M+H-H2O]+ 420.13663 194.6
[M+HCOO]- 482.13757 217.9
[M+CH3COO]- 496.15322 231.3
[M+Na-2H]- 458.11404 200.6
[M]+ 437.13882 207.0
[M]- 437.13992 207.0
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

No patent data available for this compound.