CID 206564

4-piperidinol, 5-dipropylaminomethyl-4-phenyl-1,2,5-trimethyl-, p-nitrobenzoate, dihydrochloride

Structural Information

Molecular Formula
C28H39N3O4
SMILES
CCCN(CCC)CC1(CN(C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C)C
InChI
InChI=1S/C28H39N3O4/c1-6-17-30(18-7-2)21-27(4)20-29(5)22(3)19-28(27,24-11-9-8-10-12-24)35-26(32)23-13-15-25(16-14-23)31(33)34/h8-16,22H,6-7,17-21H2,1-5H3
InChIKey
FDGKBNBUBPFJHC-UHFFFAOYSA-N
Compound name
[5-[(dipropylamino)methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.29407 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.30135 219.7
[M+Na]+ 504.28329 220.8
[M-H]- 480.28679 227.5
[M+NH4]+ 499.32789 228.6
[M+K]+ 520.25723 214.0
[M+H-H2O]+ 464.29133 213.2
[M+HCOO]- 526.29227 236.7
[M+CH3COO]- 540.30792 239.7
[M+Na-2H]- 502.26874 220.3
[M]+ 481.29352 219.9
[M]- 481.29462 219.9
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.