PubChemLite - Bdbm2780 (C27H30Cl2O8)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C27H30Cl2O8/c1-6-11-37-23(30)10-8-7-9-18(16-12-19(26(31)35-4)24(33-2)21(28)14-16)17-13-20(27(32)36-5)25(34-3)22(29)15-17/h9,12-15H,6-8,10-11H2,1-5H3

InChIKey

MJPZRXFCDUEOHY-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate

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]+	553.13908	220.2
[M+Na]+	575.12102	227.0
[M-H]-	551.12452	226.5
[M+NH4]+	570.16562	227.1
[M+K]+	591.09496	223.4
[M+H-H2O]+	535.12906	213.3
[M+HCOO]-	597.13000	229.7
[M+CH3COO]-	611.14565	248.8
[M+Na-2H]-	573.10647	213.6
[M]+	552.13125	236.2
[M]-	552.13235	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.13908

220.2

[M+Na]+

575.12102

227.0

[M-H]-

551.12452

226.5

[M+NH4]+

570.16562

227.1

[M+K]+

591.09496

223.4

[M+H-H2O]+

535.12906

213.3

[M+HCOO]-

597.13000

229.7

[M+CH3COO]-

611.14565

248.8

[M+Na-2H]-

573.10647

213.6

[M]+

552.13125

236.2

[M]-

552.13235

236.2

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

Bdbm2780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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