PubChemLite - Chembl323427 (C25H32Cl2O5)

Structural Information

Molecular Formula

SMILES

COCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)COC)C2=CC(=C(C(=C2)Cl)OC)COC

InChI

InChI=1S/C25H32Cl2O5/c1-28-10-8-6-7-9-21(17-11-19(15-29-2)24(31-4)22(26)13-17)18-12-20(16-30-3)25(32-5)23(27)14-18/h9,11-14H,6-8,10,15-16H2,1-5H3

InChIKey

HCEPQVVZEUZILC-UHFFFAOYSA-N

Compound name

1-chloro-5-[1-[3-chloro-4-methoxy-5-(methoxymethyl)phenyl]-6-methoxyhex-1-enyl]-2-methoxy-3-(methoxymethyl)benzene

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]+	483.16998	212.8
[M+Na]+	505.15192	220.7
[M-H]-	481.15542	218.6
[M+NH4]+	500.19652	222.9
[M+K]+	521.12586	214.9
[M+H-H2O]+	465.15996	205.2
[M+HCOO]-	527.16090	224.1
[M+CH3COO]-	541.17655	238.3
[M+Na-2H]-	503.13737	208.9
[M]+	482.16215	227.3
[M]-	482.16325	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16998

212.8

[M+Na]+

505.15192

220.7

[M-H]-

481.15542

218.6

[M+NH4]+

500.19652

222.9

[M+K]+

521.12586

214.9

[M+H-H2O]+

465.15996

205.2

[M+HCOO]-

527.16090

224.1

[M+CH3COO]-

541.17655

238.3

[M+Na-2H]-

503.13737

208.9

[M]+

482.16215

227.3

[M]-

482.16325

227.3

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

Chembl323427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe