CID 10648419

147770-06-7

Structural Information

Molecular Formula
C29H40N2O4
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC
InChI
InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)/t25-/m0/s1
InChIKey
FTCMVLQJMIXDSI-VWLOTQADSA-N
Compound name
ethyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

593
References

35
Patents

480.2988 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.30608 221.4
[M+Na]+ 503.28802 230.6
[M+NH4]+ 498.33262 225.7
[M+K]+ 519.26196 224.2
[M-H]- 479.29152 225.4
[M+Na-2H]- 501.27347 226.0
[M]+ 480.29825 223.5
[M]- 480.29935 223.5
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