PubChemLite - 92-21-7 (C28H26Cl2N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=O)CC(=O)C2=CC=C(C=C2)C(=O)CC(=O)NC3=CC(=C(C=C3OC)OC)Cl)Cl)OC

InChI

InChI=1S/C28H26Cl2N2O8/c1-37-23-13-25(39-3)19(9-17(23)29)31-27(35)11-21(33)15-5-7-16(8-6-15)22(34)12-28(36)32-20-10-18(30)24(38-2)14-26(20)40-4/h5-10,13-14H,11-12H2,1-4H3,(H,31,35)(H,32,36)

InChIKey

RGJDBFYBXKHCEV-UHFFFAOYSA-N

Compound name

3-[4-[3-(5-chloro-2,4-dimethoxyanilino)-3-oxopropanoyl]phenyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxopropanamide

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]+	589.11388	230.6
[M+Na]+	611.09582	236.2
[M-H]-	587.09932	240.2
[M+NH4]+	606.14042	234.5
[M+K]+	627.06976	233.8
[M+H-H2O]+	571.10386	221.6
[M+HCOO]-	633.10480	242.6
[M+CH3COO]-	647.12045	261.3
[M+Na-2H]-	609.08127	226.0
[M]+	588.10605	243.6
[M]-	588.10715	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.11388

230.6

[M+Na]+

611.09582

236.2

[M-H]-

587.09932

240.2

[M+NH4]+

606.14042

234.5

[M+K]+

627.06976

233.8

[M+H-H2O]+

571.10386

221.6

[M+HCOO]-

633.10480

242.6

[M+CH3COO]-

647.12045

261.3

[M+Na-2H]-

609.08127

226.0

[M]+

588.10605

243.6

[M]-

588.10715

243.6

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

92-21-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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