PubChemLite - Methyl 5-{4-(acetylamino)-1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]but-1-enyl}-3-chloro-2-methoxybenzoate (C24H25Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C24H25Cl2NO7/c1-13(28)27-8-6-7-16(14-9-17(23(29)33-4)21(31-2)19(25)11-14)15-10-18(24(30)34-5)22(32-3)20(26)12-15/h7,9-12H,6,8H2,1-5H3,(H,27,28)

InChIKey

LPOFOKVTBYIPES-UHFFFAOYSA-N

Compound name

methyl 5-[4-acetamido-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)but-1-enyl]-3-chloro-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]+	510.10808	211.2
[M+Na]+	532.09002	218.5
[M-H]-	508.09352	217.9
[M+NH4]+	527.13462	219.6
[M+K]+	548.06396	214.8
[M+H-H2O]+	492.09806	204.6
[M+HCOO]-	554.09900	222.4
[M+CH3COO]-	568.11465	243.7
[M+Na-2H]-	530.07547	206.0
[M]+	509.10025	224.0
[M]-	509.10135	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.10808

211.2

[M+Na]+

532.09002

218.5

[M-H]-

508.09352

217.9

[M+NH4]+

527.13462

219.6

[M+K]+

548.06396

214.8

[M+H-H2O]+

492.09806

204.6

[M+HCOO]-

554.09900

222.4

[M+CH3COO]-

568.11465

243.7

[M+Na-2H]-

530.07547

206.0

[M]+

509.10025

224.0

[M]-

509.10135

224.0

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

Methyl 5-{4-(acetylamino)-1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]but-1-enyl}-3-chloro-2-methoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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