CID 23624166

Ns00052648

Structural Information

Molecular Formula
C25H32N2O3
SMILES
C[C@H]1CN(CC[C@@]1(C(=O)OC)NC(=O)C(C)C2=CC=CC=C2)CCC3=CC=CC=C3
InChI
InChI=1S/C25H32N2O3/c1-19-18-27(16-14-21-10-6-4-7-11-21)17-15-25(19,24(29)30-3)26-23(28)20(2)22-12-8-5-9-13-22/h4-13,19-20H,14-18H2,1-3H3,(H,26,28)/t19-,20?,25+/m0/s1
InChIKey
KKRWZHPDWHJZPL-GLCHINNNSA-N
Compound name
methyl (3S,4R)-3-methyl-1-(2-phenylethyl)-4-(2-phenylpropanoylamino)piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2413 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.248576 202.4
[M+Na]+ 431.230518 203.8
[M-H]- 407.234024 208.9
[M+NH4]+ 426.275123 212.1
[M+K]+ 447.204458 200.0
[M+H-H2O]+ 391.238560 191.7
[M+HCOO]- 453.239501 217.6
[M+CH3COO]- 467.255151 227.0
[M+Na-2H]- 429.215966 201.0
[M]+ 408.24075142 200.0
[M]- 408.24184858 200.0
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.