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]+ 438.146646 203.9
[M+Na]+ 460.128588 207.2
[M-H]- 436.132094 212.2
[M+NH4]+ 455.173193 212.3
[M+K]+ 476.102528 202.9
[M+H-H2O]+ 420.136630 194.6
[M+HCOO]- 482.137571 217.9
[M+CH3COO]- 496.153221 231.3
[M+Na-2H]- 458.114036 200.6
[M]+ 437.13882142 207.0
[M]- 437.13991858 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.