Valperinol (C16H27NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@@H]([C@@]3([C@H]2[C@@H](O[C@H]1O3)OC)CN4CCCCC4)O

InChI

InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1

InChIKey

KZSHXABWNBVUTK-GBIHRFPISA-N

Compound name

(1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-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]+	298.201276	164.5
[M+Na]+	320.183218	167.1
[M-H]-	296.186724	164.1
[M+NH4]+	315.227823	183.3
[M+K]+	336.157158	166.3
[M+H-H2O]+	280.191260	157.5
[M+HCOO]-	342.192201	167.6
[M+CH3COO]-	356.207851	172.6
[M+Na-2H]-	318.168666	169.4
[M]+	297.19345142	164.8
[M]-	297.19454858	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

298.201276

164.5

[M+Na]+

320.183218

167.1

[M-H]-

296.186724

164.1

[M+NH4]+

315.227823

183.3

[M+K]+

336.157158

166.3

[M+H-H2O]+

280.191260

157.5

[M+HCOO]-

342.192201

167.6

[M+CH3COO]-

356.207851

172.6

[M+Na-2H]-

318.168666

169.4

[M]+

297.19345142

164.8

[M]-

297.19454858

164.8

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

Valperinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe