CID 6446582

1-(3-benzyl-2-butenyl)-1-(4-methylcyclohexyloxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C25H38NO2
SMILES
CC1CCC(CC1)OC(=O)C[N+]2(CCCCC2)C/C=C(\C)/CC3=CC=CC=C3
InChI
InChI=1S/C25H38NO2/c1-21-11-13-24(14-12-21)28-25(27)20-26(16-7-4-8-17-26)18-15-22(2)19-23-9-5-3-6-10-23/h3,5-6,9-10,15,21,24H,4,7-8,11-14,16-20H2,1-2H3/q+1/b22-15+
InChIKey
WPIGAFXZYRGKPN-PXLXIMEGSA-N
Compound name
(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.29025 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.29753 202.2
[M+Na]+ 407.27947 200.5
[M-H]- 383.28297 207.2
[M+NH4]+ 402.32407 212.7
[M+K]+ 423.25341 190.1
[M+H-H2O]+ 367.28751 194.1
[M+HCOO]- 429.28845 212.3
[M+CH3COO]- 443.30410 211.9
[M+Na-2H]- 405.26492 200.6
[M]+ 384.28970 193.0
[M]- 384.29080 193.0
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.