PubChemLite - 1334526-14-5 (C25H31NO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](CN(C1)C(=O)CC(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?

InChIKey

YEKVAIMYYCZDLI-MCPYQZEQSA-N

Compound name

3-(1,3-benzodioxol-5-yl)-1-[(3S,5R)-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]+	442.22243	208.6
[M+Na]+	464.20437	212.8
[M-H]-	440.20787	217.3
[M+NH4]+	459.24897	215.5
[M+K]+	480.17831	211.8
[M+H-H2O]+	424.21241	199.5
[M+HCOO]-	486.21335	219.6
[M+CH3COO]-	500.22900	231.0
[M+Na-2H]-	462.18982	204.1
[M]+	441.21460	211.4
[M]-	441.21570	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22243

208.6

[M+Na]+

464.20437

212.8

[M-H]-

440.20787

217.3

[M+NH4]+

459.24897

215.5

[M+K]+

480.17831

211.8

[M+H-H2O]+

424.21241

199.5

[M+HCOO]-

486.21335

219.6

[M+CH3COO]-

500.22900

231.0

[M+Na-2H]-

462.18982

204.1

[M]+

441.21460

211.4

[M]-

441.21570

211.4

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

1334526-14-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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