PubChemLite - Bdbm2784 (C29H36O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC(C)C)C2=CC(=C(C(=C2)C)OC)C(=O)OC

InChI

InChI=1S/C29H36O8/c1-17(2)37-25(30)12-10-9-11-22(20-13-18(3)26(33-5)23(15-20)28(31)35-7)21-14-19(4)27(34-6)24(16-21)29(32)36-8/h11,13-17H,9-10,12H2,1-8H3

InChIKey

YASYNGACQJELBG-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-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	221.2
[M+Na]+	535.23022	225.4
[M-H]-	511.23372	227.3
[M+NH4]+	530.27482	227.7
[M+K]+	551.20416	224.9
[M+H-H2O]+	495.23826	211.9
[M+HCOO]-	557.23920	237.7
[M+CH3COO]-	571.25485	248.9
[M+Na-2H]-	533.21567	212.7
[M]+	512.24045	233.2
[M]-	512.24155	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24828

221.2

[M+Na]+

535.23022

225.4

[M-H]-

511.23372

227.3

[M+NH4]+

530.27482

227.7

[M+K]+

551.20416

224.9

[M+H-H2O]+

495.23826

211.9

[M+HCOO]-

557.23920

237.7

[M+CH3COO]-

571.25485

248.9

[M+Na-2H]-

533.21567

212.7

[M]+

512.24045

233.2

[M]-

512.24155

233.2

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

Bdbm2784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe