PubChemLite - 3-[6-[(e)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one (C28H39NO4)

Structural Information

Molecular Formula

SMILES

CCC(C)CC(C)/C=C(\C)/C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C

InChI

InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+

InChIKey

FVYDVAOTXPELMH-HMMYKYKNSA-N

Compound name

3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-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]+	454.29518	215.9
[M+Na]+	476.27712	219.5
[M-H]-	452.28062	221.6
[M+NH4]+	471.32172	220.9
[M+K]+	492.25106	215.2
[M+H-H2O]+	436.28516	206.1
[M+HCOO]-	498.28610	225.2
[M+CH3COO]-	512.30175	236.6
[M+Na-2H]-	474.26257	207.7
[M]+	453.28735	215.7
[M]-	453.28845	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.29518

215.9

[M+Na]+

476.27712

219.5

[M-H]-

452.28062

221.6

[M+NH4]+

471.32172

220.9

[M+K]+

492.25106

215.2

[M+H-H2O]+

436.28516

206.1

[M+HCOO]-

498.28610

225.2

[M+CH3COO]-

512.30175

236.6

[M+Na-2H]-

474.26257

207.7

[M]+

453.28735

215.7

[M]-

453.28845

215.7

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

3-[6-[(e)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe