CID 3040163

Alpha-(bis(isobutylamino)methyl)-1-piperidineethanol benzoate dihydrochloride

Structural Information

Molecular Formula
C23H38N2O2
SMILES
CC(C)CN(CC(C)C)CC(CN1CCCCC1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C23H38N2O2/c1-19(2)15-25(16-20(3)4)18-22(17-24-13-9-6-10-14-24)27-23(26)21-11-7-5-8-12-21/h5,7-8,11-12,19-20,22H,6,9-10,13-18H2,1-4H3
InChIKey
MWKFIFPZWYMYTQ-UHFFFAOYSA-N
Compound name
[1-[bis(2-methylpropyl)amino]-3-piperidin-1-ylpropan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.29333 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.30061 198.3
[M+Na]+ 397.28255 196.2
[M-H]- 373.28605 201.9
[M+NH4]+ 392.32715 208.0
[M+K]+ 413.25649 194.6
[M+H-H2O]+ 357.29059 188.0
[M+HCOO]- 419.29153 212.0
[M+CH3COO]- 433.30718 226.7
[M+Na-2H]- 395.26800 193.6
[M]+ 374.29278 196.9
[M]- 374.29388 196.9
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.