PubChemLite - 63538-26-1 (C32H44Cl2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C(=O)OCC)OC1=C(C=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)OCC)Cl)Cl

InChI

InChI=1S/C32H44Cl2O7/c1-5-9-11-13-15-29(31(35)37-7-3)40-27-19-17-23(21-25(27)33)39-24-18-20-28(26(34)22-24)41-30(32(36)38-8-4)16-14-12-10-6-2/h17-22,29-30H,5-16H2,1-4H3

InChIKey

LWCSVPCEPIMFKZ-UHFFFAOYSA-N

Compound name

ethyl 2-[2-chloro-4-[3-chloro-4-(1-ethoxy-1-oxooctan-2-yl)oxyphenoxy]phenoxy]octanoate

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]+	611.25368	244.8
[M+Na]+	633.23562	247.1
[M-H]-	609.23912	249.0
[M+NH4]+	628.28022	248.7
[M+K]+	649.20956	242.5
[M+H-H2O]+	593.24366	236.0
[M+HCOO]-	655.24460	251.8
[M+CH3COO]-	669.26025	260.1
[M+Na-2H]-	631.22107	236.2
[M]+	610.24585	261.6
[M]-	610.24695	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.25368

244.8

[M+Na]+

633.23562

247.1

[M-H]-

609.23912

249.0

[M+NH4]+

628.28022

248.7

[M+K]+

649.20956

242.5

[M+H-H2O]+

593.24366

236.0

[M+HCOO]-

655.24460

251.8

[M+CH3COO]-

669.26025

260.1

[M+Na-2H]-

631.22107

236.2

[M]+

610.24585

261.6

[M]-

610.24695

261.6

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

63538-26-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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