PubChemLite - 2-(4-tert-butylphenyl)-5,7-dihydroxy-8-[(3s,4r)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one (C25H29NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4CCN(C[C@H]4O)C

InChI

InChI=1S/C25H29NO5/c1-25(2,3)15-7-5-14(6-8-15)21-12-19(29)23-18(28)11-17(27)22(24(23)31-21)16-9-10-26(4)13-20(16)30/h5-8,11-12,16,20,27-28,30H,9-10,13H2,1-4H3/t16-,20+/m0/s1

InChIKey

SBQKYJVEYCPTGQ-OXJNMPFZSA-N

Compound name

2-(4-tert-butylphenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-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]+	424.21184	206.1
[M+Na]+	446.19378	213.2
[M-H]-	422.19728	212.5
[M+NH4]+	441.23838	212.8
[M+K]+	462.16772	209.0
[M+H-H2O]+	406.20182	196.5
[M+HCOO]-	468.20276	215.6
[M+CH3COO]-	482.21841	225.9
[M+Na-2H]-	444.17923	205.7
[M]+	423.20401	205.5
[M]-	423.20511	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.21184

206.1

[M+Na]+

446.19378

213.2

[M-H]-

422.19728

212.5

[M+NH4]+

441.23838

212.8

[M+K]+

462.16772

209.0

[M+H-H2O]+

406.20182

196.5

[M+HCOO]-

468.20276

215.6

[M+CH3COO]-

482.21841

225.9

[M+Na-2H]-

444.17923

205.7

[M]+

423.20401

205.5

[M]-

423.20511

205.5

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

2-(4-tert-butylphenyl)-5,7-dihydroxy-8-[(3s,4r)-3-hydroxy-1-methyl-4-piperidyl]chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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