PubChemLite - Nsc697446 (C24H24Cl2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCC2OCCO2)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H24Cl2O8/c1-29-21-16(23(27)31-3)9-13(11-18(21)25)15(5-6-20-33-7-8-34-20)14-10-17(24(28)32-4)22(30-2)19(26)12-14/h5,9-12,20H,6-8H2,1-4H3

InChIKey

BYKZWLMMCAUSRS-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-(1,3-dioxolan-2-yl)prop-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]+	511.09208	215.5
[M+Na]+	533.07402	222.7
[M-H]-	509.07752	226.5
[M+NH4]+	528.11862	222.8
[M+K]+	549.04796	221.3
[M+H-H2O]+	493.08206	209.1
[M+HCOO]-	555.08300	223.6
[M+CH3COO]-	569.09865	238.6
[M+Na-2H]-	531.05947	210.2
[M]+	510.08425	228.3
[M]-	510.08535	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.09208

215.5

[M+Na]+

533.07402

222.7

[M-H]-

509.07752

226.5

[M+NH4]+

528.11862

222.8

[M+K]+

549.04796

221.3

[M+H-H2O]+

493.08206

209.1

[M+HCOO]-

555.08300

223.6

[M+CH3COO]-

569.09865

238.6

[M+Na-2H]-

531.05947

210.2

[M]+

510.08425

228.3

[M]-

510.08535

228.3

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

Nsc697446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe