PubChemLite - Chembl109122 (C29H36O8)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C29H36O8/c1-8-36-26-18(3)14-20(16-23(26)28(31)34-6)22(12-10-11-13-25(30)33-5)21-15-19(4)27(37-9-2)24(17-21)29(32)35-7/h12,14-17H,8-11,13H2,1-7H3

InChIKey

MSHUDFBCZUALIT-UHFFFAOYSA-N

Compound name

methyl 2-ethoxy-5-[1-(4-ethoxy-3-methoxycarbonyl-5-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-3-methylbenzoate

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]+	513.24828	222.5
[M+Na]+	535.23022	226.9
[M-H]-	511.23372	228.6
[M+NH4]+	530.27482	229.0
[M+K]+	551.20416	225.8
[M+H-H2O]+	495.23826	212.9
[M+HCOO]-	557.23920	239.9
[M+CH3COO]-	571.25485	248.0
[M+Na-2H]-	533.21567	215.0
[M]+	512.24045	235.1
[M]-	512.24155	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24828

222.5

[M+Na]+

535.23022

226.9

[M-H]-

511.23372

228.6

[M+NH4]+

530.27482

229.0

[M+K]+

551.20416

225.8

[M+H-H2O]+

495.23826

212.9

[M+HCOO]-

557.23920

239.9

[M+CH3COO]-

571.25485

248.0

[M+Na-2H]-

533.21567

215.0

[M]+

512.24045

235.1

[M]-

512.24155

235.1

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

Chembl109122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe