PubChemLite - 2-(methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone (C29H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C1C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC

InChI

InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3

InChIKey

QVUJYADKXQKJHK-UHFFFAOYSA-N

Compound name

methyl 4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate

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]+	459.34688	206.5
[M+Na]+	481.32882	208.7
[M-H]-	457.33232	207.9
[M+NH4]+	476.37342	219.7
[M+K]+	497.30276	205.8
[M+H-H2O]+	441.33686	203.2
[M+HCOO]-	503.33780	216.4
[M+CH3COO]-	517.35345	241.5
[M+Na-2H]-	479.31427	196.5
[M]+	458.33905	209.7
[M]-	458.34015	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.34688

206.5

[M+Na]+

481.32882

208.7

[M-H]-

457.33232

207.9

[M+NH4]+

476.37342

219.7

[M+K]+

497.30276

205.8

[M+H-H2O]+

441.33686

203.2

[M+HCOO]-

503.33780

216.4

[M+CH3COO]-

517.35345

241.5

[M+Na-2H]-

479.31427

196.5

[M]+

458.33905

209.7

[M]-

458.34015

209.7

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

2-(methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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