PubChemLite - Pirmenol [inn] (C22H30N2O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@@H](N1CCC[C@@](C2=CC=CC=C2)(C3=CC=CC=N3)O)C

InChI

InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22-/m1/s1

InChIKey

APUDBKTWDCXQJA-XQBPLPMBSA-N

Compound name

(1R)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol

Related CIDs

2D Structure

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]+	339.24308	186.8
[M+Na]+	361.22502	189.7
[M-H]-	337.22852	190.7
[M+NH4]+	356.26962	196.1
[M+K]+	377.19896	183.6
[M+H-H2O]+	321.23306	176.0
[M+HCOO]-	383.23400	199.7
[M+CH3COO]-	397.24965	210.3
[M+Na-2H]-	359.21047	188.8
[M]+	338.23525	182.3
[M]-	338.23635	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.24308

186.8

[M+Na]+

361.22502

189.7

[M-H]-

337.22852

190.7

[M+NH4]+

356.26962

196.1

[M+K]+

377.19896

183.6

[M+H-H2O]+

321.23306

176.0

[M+HCOO]-

383.23400

199.7

[M+CH3COO]-

397.24965

210.3

[M+Na-2H]-

359.21047

188.8

[M]+

338.23525

182.3

[M]-

338.23635

182.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pirmenol [inn]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe