CID 54238250

149709-59-1

Structural Information

Molecular Formula
C25H31NO4
SMILES
CCOC(=O)C(=C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C25H31NO4/c1-6-29-23(27)18(2)16-22(26-24(28)30-25(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-16,22H,6,17H2,1-5H3,(H,26,28)/t22-/m0/s1
InChIKey
QOCQMJHAWNNWAV-QFIPXVFZSA-N
Compound name
ethyl (4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

409.2253 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 203.2
[M+Na]+ 432.21452 205.1
[M-H]- 408.21802 208.5
[M+NH4]+ 427.25912 212.9
[M+K]+ 448.18846 202.3
[M+H-H2O]+ 392.22256 194.3
[M+HCOO]- 454.22350 220.7
[M+CH3COO]- 468.23915 227.1
[M+Na-2H]- 430.19997 201.5
[M]+ 409.22475 206.0
[M]- 409.22585 206.0
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.