PubChemLite - Acetamide, n,n'-[(5-methyl-2-oxo-1,3-cyclohexanediylidene)bis(methylidyne-4,1-phenylene)]bis- (C25H26N2O3)

Structural Information

Molecular Formula

SMILES

CC1C/C(=C\C2=CC=C(C=C2)NC(=O)C)/C(=O)/C(=C/C3=CC=C(C=C3)NC(=O)C)/C1

InChI

InChI=1S/C25H26N2O3/c1-16-12-21(14-19-4-8-23(9-5-19)26-17(2)28)25(30)22(13-16)15-20-6-10-24(11-7-20)27-18(3)29/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,27,29)/b21-14+,22-15+

InChIKey

OXSDDPZXDPLBKP-NNFYUIBOSA-N

Compound name

N-[4-[(E)-[(3E)-3-[(4-acetamidophenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]phenyl]acetamide

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]+	403.20162	199.2
[M+Na]+	425.18356	202.8
[M-H]-	401.18706	207.9
[M+NH4]+	420.22816	209.0
[M+K]+	441.15750	196.8
[M+H-H2O]+	385.19160	189.4
[M+HCOO]-	447.19254	218.3
[M+CH3COO]-	461.20819	229.9
[M+Na-2H]-	423.16901	196.1
[M]+	402.19379	194.9
[M]-	402.19489	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.20162

199.2

[M+Na]+

425.18356

202.8

[M-H]-

401.18706

207.9

[M+NH4]+

420.22816

209.0

[M+K]+

441.15750

196.8

[M+H-H2O]+

385.19160

189.4

[M+HCOO]-

447.19254

218.3

[M+CH3COO]-

461.20819

229.9

[M+Na-2H]-

423.16901

196.1

[M]+

402.19379

194.9

[M]-

402.19489

194.9

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

Acetamide, n,n'-[(5-methyl-2-oxo-1,3-cyclohexanediylidene)bis(methylidyne-4,1-phenylene)]bis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe