CID 3056632

4-piperidinol, 5-dibutylaminomethyl-4-phenyl-1,2,5-trimethyl-, p-aminobenzoate, dihydrochloride

Structural Information

Molecular Formula
C30H45N3O2
SMILES
CCCCN(CCCC)CC1(CN(C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)N)C)C)C
InChI
InChI=1S/C30H45N3O2/c1-6-8-19-33(20-9-7-2)23-29(4)22-32(5)24(3)21-30(29,26-13-11-10-12-14-26)35-28(34)25-15-17-27(31)18-16-25/h10-18,24H,6-9,19-23,31H2,1-5H3
InChIKey
HSKVHYRIKGFZRM-UHFFFAOYSA-N
Compound name
[5-[(dibutylamino)methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.35117 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.35845 223.3
[M+Na]+ 502.34039 225.0
[M-H]- 478.34389 230.4
[M+NH4]+ 497.38499 233.0
[M+K]+ 518.31433 220.8
[M+H-H2O]+ 462.34843 212.1
[M+HCOO]- 524.34937 239.3
[M+CH3COO]- 538.36502 248.8
[M+Na-2H]- 500.32584 220.3
[M]+ 479.35062 224.0
[M]- 479.35172 224.0
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.