Ml209 (C25H31NO6)

Structural Information

Molecular Formula

SMILES

CC1CC(CN(C1)C(=O)C[C@@H](C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C

InChI

InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15?,16?,19-/m0/s1

InChIKey

YEKVAIMYYCZDLI-RJYAGPCLSA-N

Compound name

(3S)-3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one

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]+	442.222426	208.6
[M+Na]+	464.204368	212.8
[M-H]-	440.207874	217.3
[M+NH4]+	459.248973	215.5
[M+K]+	480.178308	211.8
[M+H-H2O]+	424.212410	199.5
[M+HCOO]-	486.213351	219.6
[M+CH3COO]-	500.229001	231.0
[M+Na-2H]-	462.189816	204.1
[M]+	441.21460142	211.4
[M]-	441.21569858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.222426

208.6

[M+Na]+

464.204368

212.8

[M-H]-

440.207874

217.3

[M+NH4]+

459.248973

215.5

[M+K]+

480.178308

211.8

[M+H-H2O]+

424.212410

199.5

[M+HCOO]-

486.213351

219.6

[M+CH3COO]-

500.229001

231.0

[M+Na-2H]-

462.189816

204.1

[M]+

441.21460142

211.4

[M]-

441.21569858

211.4

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

Ml209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe