CID 22514

Tricyclamol cation

Structural Information

Molecular Formula

C₂₀H₃₂NO

SMILES

C[N+]1(CCCC1)CCC(C2CCCCC2)(C3=CC=CC=C3)O

InChI

InChI=1S/C20H32NO/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3/q+1

InChIKey

FRBBPWXCRBHYJQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 222
References: 71
Patents: 302.24838 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.25566	178.4
[M+Na]+	325.23760	179.1
[M-H]-	301.24110	183.4
[M+NH4]+	320.28220	193.9
[M+K]+	341.21154	168.9
[M+H-H2O]+	285.24564	172.5
[M+HCOO]-	347.24658	191.0
[M+CH3COO]-	361.26223	193.0
[M+Na-2H]-	323.22305	181.5
[M]+	302.24783	168.7
[M]-	302.24893	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe