CID 3053971

3,5-bis(1-piperidinylmethyl)-1-isobutyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester

Structural Information

Molecular Formula
C30H49N3O2
SMILES
CCOC(=O)C1(C(CN(CC1CN2CCCCC2)CC(C)C)CN3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C30H49N3O2/c1-4-35-29(34)30(26-14-8-5-9-15-26)27(21-31-16-10-6-11-17-31)23-33(20-25(2)3)24-28(30)22-32-18-12-7-13-19-32/h5,8-9,14-15,25,27-28H,4,6-7,10-13,16-24H2,1-3H3
InChIKey
RSRFZPAANBPNKG-UHFFFAOYSA-N
Compound name
ethyl 1-(2-methylpropyl)-4-phenyl-3,5-bis(piperidin-1-ylmethyl)piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.38248 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.38976 227.4
[M+Na]+ 506.37170 223.2
[M-H]- 482.37520 231.1
[M+NH4]+ 501.41630 230.6
[M+K]+ 522.34564 218.0
[M+H-H2O]+ 466.37974 212.7
[M+HCOO]- 528.38068 230.0
[M+CH3COO]- 542.39633 239.6
[M+Na-2H]- 504.35715 219.2
[M]+ 483.38193 217.0
[M]- 483.38303 217.0
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.