CID 3056646

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

Structural Information

Molecular Formula
C27H37N3O2
SMILES
CC1CC(C(CN1C)(C)CN2CCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C27H37N3O2/c1-21-18-27(23-10-6-4-7-11-23,32-25(31)22-12-14-24(28)15-13-22)26(2,19-29(21)3)20-30-16-8-5-9-17-30/h4,6-7,10-15,21H,5,8-9,16-20,28H2,1-3H3
InChIKey
AFOXOUQLBQUGDJ-UHFFFAOYSA-N
Compound name
[1,2,5-trimethyl-4-phenyl-5-(piperidin-1-ylmethyl)piperidin-4-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.28857 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.29585 211.6
[M+Na]+ 458.27779 213.6
[M-H]- 434.28129 219.0
[M+NH4]+ 453.32239 220.5
[M+K]+ 474.25173 208.3
[M+H-H2O]+ 418.28583 198.7
[M+HCOO]- 480.28677 222.6
[M+CH3COO]- 494.30242 217.2
[M+Na-2H]- 456.26324 209.3
[M]+ 435.28802 204.2
[M]- 435.28912 204.2
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.