PubChemLite - Methyl 3,3'dimethyl-4,4'-dimethoxy-5,5'-bis(methoxycarbonyl)-6,6-diphenylhexenoamide (C28H35NO9)

Structural Information

Molecular Formula

SMILES

CNC(=O)CCCCC=C(C1=CC(=C(C(=C1)OC)OC)C(=O)OC)C2=CC(=C(C(=C2)OC)OC)C(=O)OC

InChI

InChI=1S/C28H35NO9/c1-29-24(30)12-10-8-9-11-19(17-13-20(27(31)37-6)25(35-4)22(15-17)33-2)18-14-21(28(32)38-7)26(36-5)23(16-18)34-3/h11,13-16H,8-10,12H2,1-7H3,(H,29,30)

InChIKey

CRZXJWQSXTVFJQ-UHFFFAOYSA-N

Compound name

methyl 5-[1-(3,4-dimethoxy-5-methoxycarbonylphenyl)-7-(methylamino)-7-oxohept-1-enyl]-2,3-dimethoxybenzoate

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]+	530.23848	225.4
[M+Na]+	552.22042	228.8
[M-H]-	528.22392	231.4
[M+NH4]+	547.26502	230.6
[M+K]+	568.19436	229.0
[M+H-H2O]+	512.22846	215.1
[M+HCOO]-	574.22940	244.2
[M+CH3COO]-	588.24505	252.7
[M+Na-2H]-	550.20587	219.0
[M]+	529.23065	238.1
[M]-	529.23175	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23848

225.4

[M+Na]+

552.22042

228.8

[M-H]-

528.22392

231.4

[M+NH4]+

547.26502

230.6

[M+K]+

568.19436

229.0

[M+H-H2O]+

512.22846

215.1

[M+HCOO]-

574.22940

244.2

[M+CH3COO]-

588.24505

252.7

[M+Na-2H]-

550.20587

219.0

[M]+

529.23065

238.1

[M]-

529.23175

238.1

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

Methyl 3,3'dimethyl-4,4'-dimethoxy-5,5'-bis(methoxycarbonyl)-6,6-diphenylhexenoamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe