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]+ 375.300606 198.3
[M+Na]+ 397.282548 196.2
[M-H]- 373.286054 201.9
[M+NH4]+ 392.327153 208.0
[M+K]+ 413.256488 194.6
[M+H-H2O]+ 357.290590 188.0
[M+HCOO]- 419.291531 212.0
[M+CH3COO]- 433.307181 226.7
[M+Na-2H]- 395.267996 193.6
[M]+ 374.29278142 196.9
[M]- 374.29387858 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.