PubChemLite - Brn 3025743 (C33H30Cl2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)OCC(=O)OCCCOC(=O)COC3=CC=C(C=C3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C33H30Cl2O6/c34-28-10-2-24(3-11-28)20-26-6-14-30(15-7-26)40-22-32(36)38-18-1-19-39-33(37)23-41-31-16-8-27(9-17-31)21-25-4-12-29(35)13-5-25/h2-17H,1,18-23H2

InChIKey

RUIVFXUGJZHVMI-UHFFFAOYSA-N

Compound name

3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate

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]+	593.14925	240.9
[M+Na]+	615.13119	245.3
[M-H]-	591.13469	251.3
[M+NH4]+	610.17579	244.0
[M+K]+	631.10513	238.9
[M+H-H2O]+	575.13923	228.7
[M+HCOO]-	637.14017	250.9
[M+CH3COO]-	651.15582	251.9
[M+Na-2H]-	613.11664	237.7
[M]+	592.14142	251.9
[M]-	592.14252	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.14925

240.9

[M+Na]+

615.13119

245.3

[M-H]-

591.13469

251.3

[M+NH4]+

610.17579

244.0

[M+K]+

631.10513

238.9

[M+H-H2O]+

575.13923

228.7

[M+HCOO]-

637.14017

250.9

[M+CH3COO]-

651.15582

251.9

[M+Na-2H]-

613.11664

237.7

[M]+

592.14142

251.9

[M]-

592.14252

251.9

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

Brn 3025743

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe