PubChemLite - 5-(1,2-dihydroxy-4-oxo-cyclohexyl)-1-methyl-3-[5-methyl-6-((e)-1,3,5-trimethyl-hept-1-enyl)-tetrahydro-pyran-2-yl]-1h-pyridin-2-one (C28H43NO5)

Structural Information

Molecular Formula

SMILES

CCC(C)CC(C)/C=C(\C)/C1C(CCC(O1)C2=CC(=CN(C2=O)C)C3(CCC(=O)CC3O)O)C

InChI

InChI=1S/C28H43NO5/c1-7-17(2)12-18(3)13-20(5)26-19(4)8-9-24(34-26)23-14-21(16-29(6)27(23)32)28(33)11-10-22(30)15-25(28)31/h13-14,16-19,24-26,31,33H,7-12,15H2,1-6H3/b20-13+

InChIKey

JDRNDMPRRPSYLT-DEDYPNTBSA-N

Compound name

5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-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]+	474.32140	217.7
[M+Na]+	496.30334	219.5
[M-H]-	472.30684	222.3
[M+NH4]+	491.34794	223.5
[M+K]+	512.27728	216.5
[M+H-H2O]+	456.31138	209.1
[M+HCOO]-	518.31232	223.0
[M+CH3COO]-	532.32797	239.1
[M+Na-2H]-	494.28879	208.6
[M]+	473.31357	214.4
[M]-	473.31467	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.32140

217.7

[M+Na]+

496.30334

219.5

[M-H]-

472.30684

222.3

[M+NH4]+

491.34794

223.5

[M+K]+

512.27728

216.5

[M+H-H2O]+

456.31138

209.1

[M+HCOO]-

518.31232

223.0

[M+CH3COO]-

532.32797

239.1

[M+Na-2H]-

494.28879

208.6

[M]+

473.31357

214.4

[M]-

473.31467

214.4

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

5-(1,2-dihydroxy-4-oxo-cyclohexyl)-1-methyl-3-[5-methyl-6-((e)-1,3,5-trimethyl-hept-1-enyl)-tetrahydro-pyran-2-yl]-1h-pyridin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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