PubChemLite - [(e)-3-[3,4-bis(ethoxycarbonylperoxy)phenyl]prop-2-enoyl] (z)-octadec-9-enoate (C33H48O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)/C=C/C1=CC(=C(C=C1)OOC(=O)OCC)OOC(=O)OCC

InChI

InChI=1S/C33H48O11/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)40-31(35)25-23-27-22-24-28(41-43-32(36)38-5-2)29(26-27)42-44-33(37)39-6-3/h13-14,22-26H,4-12,15-21H2,1-3H3/b14-13-,25-23+

InChIKey

LBRMSKYCMHTMIH-TYHMIMIASA-N

Compound name

[(E)-3-[3,4-bis(ethoxycarbonylperoxy)phenyl]prop-2-enoyl] (Z)-octadec-9-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]+	621.32692	243.3
[M+Na]+	643.30886	251.6
[M-H]-	619.31236	241.9
[M+NH4]+	638.35346	256.0
[M+K]+	659.28280	246.5
[M+H-H2O]+	603.31690	248.2
[M+HCOO]-	665.31784	255.3
[M+CH3COO]-	679.33349	259.4
[M+Na-2H]-	641.29431	231.3
[M]+	620.31909	245.2
[M]-	620.32019	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.32692

243.3

[M+Na]+

643.30886

251.6

[M-H]-

619.31236

241.9

[M+NH4]+

638.35346

256.0

[M+K]+

659.28280

246.5

[M+H-H2O]+

603.31690

248.2

[M+HCOO]-

665.31784

255.3

[M+CH3COO]-

679.33349

259.4

[M+Na-2H]-

641.29431

231.3

[M]+

620.31909

245.2

[M]-

620.32019

245.2

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

[(e)-3-[3,4-bis(ethoxycarbonylperoxy)phenyl]prop-2-enoyl] (z)-octadec-9-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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