CID 3074351

156724-49-1

Structural Information

Molecular Formula
C24H34N2O3
SMILES
CCC(=O)N(C1CCN(CC1C(=O)OC)CCC2=CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C24H34N2O3/c1-3-23(27)26(20-12-8-5-9-13-20)22-15-17-25(18-21(22)24(28)29-2)16-14-19-10-6-4-7-11-19/h5,8-10,12-13,21-22H,3-4,6-7,11,14-18H2,1-2H3
InChIKey
BGQYYMLKBCTSJW-UHFFFAOYSA-N
Compound name
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.25696 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.26424 199.9
[M+Na]+ 421.24618 199.0
[M-H]- 397.24968 206.7
[M+NH4]+ 416.29078 208.5
[M+K]+ 437.22012 196.2
[M+H-H2O]+ 381.25422 188.6
[M+HCOO]- 443.25516 214.1
[M+CH3COO]- 457.27081 227.7
[M+Na-2H]- 419.23163 196.3
[M]+ 398.25641 195.8
[M]- 398.25751 195.8
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.