PubChemLite - Einecs 250-933-4 (C43H68O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)CCCCCCCCCCC

InChI

InChI=1S/C43H68O6/c1-5-7-9-11-13-15-17-19-21-23-41(44)48-35-33-46-39-29-25-37(26-30-39)43(3,4)38-27-31-40(32-28-38)47-34-36-49-42(45)24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3

InChIKey

DPZRLVKUOYEOLE-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-(2-dodecanoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl dodecanoate

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]+	681.50888	284.6
[M+Na]+	703.49082	279.6
[M-H]-	679.49432	231.0
[M+NH4]+	698.53542	248.1
[M+K]+	719.46476	274.0
[M+H-H2O]+	663.49886	271.5
[M+HCOO]-	725.49980	258.3
[M+CH3COO]-	739.51545	278.8
[M+Na-2H]-	701.47627	275.1
[M]+	680.50105	244.9
[M]-	680.50215	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.50888

284.6

[M+Na]+

703.49082

279.6

[M-H]-

679.49432

231.0

[M+NH4]+

698.53542

248.1

[M+K]+

719.46476

274.0

[M+H-H2O]+

663.49886

271.5

[M+HCOO]-

725.49980

258.3

[M+CH3COO]-

739.51545

278.8

[M+Na-2H]-

701.47627

275.1

[M]+

680.50105

244.9

[M]-

680.50215

244.9

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

Einecs 250-933-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe