CID 3043014

54951-40-5

Structural Information

Molecular Formula
C23H33N2O
SMILES
CC(C1=CC=CC=C1)(C(CC2=CC=CC=C2)CN3CC[N+](CC3)(C)C)O
InChI
InChI=1S/C23H33N2O/c1-23(26,21-12-8-5-9-13-21)22(18-20-10-6-4-7-11-20)19-24-14-16-25(2,3)17-15-24/h4-13,22,26H,14-19H2,1-3H3/q+1
InChIKey
HFELQPPRQAOFEQ-UHFFFAOYSA-N
Compound name
3-benzyl-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.25928 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.26656 191.0
[M+Na]+ 376.24850 193.0
[M-H]- 352.25200 195.0
[M+NH4]+ 371.29310 201.4
[M+K]+ 392.22244 181.9
[M+H-H2O]+ 336.25654 183.1
[M+HCOO]- 398.25748 202.2
[M+CH3COO]- 412.27313 205.7
[M+Na-2H]- 374.23395 195.6
[M]+ 353.25873 184.5
[M]- 353.25983 184.5
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.