CID 3043016

54951-42-7

Structural Information

Molecular Formula
C25H37N2O
SMILES
CC(C)C(C1=CC=CC=C1)(C(CC2=CC=CC=C2)CN3CC[N+](CC3)(C)C)O
InChI
InChI=1S/C25H37N2O/c1-21(2)25(28,23-13-9-6-10-14-23)24(19-22-11-7-5-8-12-22)20-26-15-17-27(3,4)18-16-26/h5-14,21,24,28H,15-20H2,1-4H3/q+1
InChIKey
WUKHMNMYZSGRPE-UHFFFAOYSA-N
Compound name
2-benzyl-1-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-3-phenylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.2906 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.29788 198.7
[M+Na]+ 404.27982 199.4
[M-H]- 380.28332 202.4
[M+NH4]+ 399.32442 207.8
[M+K]+ 420.25376 188.5
[M+H-H2O]+ 364.28786 190.7
[M+HCOO]- 426.28880 208.1
[M+CH3COO]- 440.30445 212.4
[M+Na-2H]- 402.26527 201.2
[M]+ 381.29005 192.3
[M]- 381.29115 192.3
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.