CID 3047721

61380-35-6

Structural Information

Molecular Formula
C22H28N2O2
SMILES
C[C@H]1CN(CC[C@]1(C(=O)OC)NC2=CC=CC=C2)CCC3=CC=CC=C3
InChI
InChI=1S/C22H28N2O2/c1-18-17-24(15-13-19-9-5-3-6-10-19)16-14-22(18,21(25)26-2)23-20-11-7-4-8-12-20/h3-12,18,23H,13-17H2,1-2H3/t18-,22-/m0/s1
InChIKey
ULCFSXQHBSJRKV-AVRDEDQJSA-N
Compound name
methyl (3S,4S)-4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

352.2151 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.222376 187.7
[M+Na]+ 375.204318 190.8
[M-H]- 351.207824 194.5
[M+NH4]+ 370.248923 200.0
[M+K]+ 391.178258 186.3
[M+H-H2O]+ 335.212360 177.1
[M+HCOO]- 397.213301 205.6
[M+CH3COO]- 411.228951 215.7
[M+Na-2H]- 373.189766 189.8
[M]+ 352.21455142 184.7
[M]- 352.21564858 184.7
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

patents stripe