PubChemLite - 1565-94-2 (C29H36O8)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O

InChI

InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3

InChIKey

AMFGWXWBFGVCKG-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate

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	222.1
[M+Na]+	535.23022	221.7
[M-H]-	511.23372	224.2
[M+NH4]+	530.27482	225.8
[M+K]+	551.20416	220.7
[M+H-H2O]+	495.23826	213.3
[M+HCOO]-	557.23920	233.1
[M+CH3COO]-	571.25485	241.7
[M+Na-2H]-	533.21567	215.5
[M]+	512.24045	227.8
[M]-	512.24155	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24828

222.1

[M+Na]+

535.23022

221.7

[M-H]-

511.23372

224.2

[M+NH4]+

530.27482

225.8

[M+K]+

551.20416

220.7

[M+H-H2O]+

495.23826

213.3

[M+HCOO]-

557.23920

233.1

[M+CH3COO]-

571.25485

241.7

[M+Na-2H]-

533.21567

215.5

[M]+

512.24045

227.8

[M]-

512.24155

227.8

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

1565-94-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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