PubChemLite - Dwwjumhstrikbu-uhfffaoysa-n (C28H28N4O4)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1COC(=O)C(=CNC2=CC=CC=C2)C#N)COC(=O)C(=CNC3=CC=CC=C3)C#N

InChI

InChI=1S/C28H28N4O4/c29-15-23(17-31-25-7-3-1-4-8-25)27(33)35-19-21-11-13-22(14-12-21)20-36-28(34)24(16-30)18-32-26-9-5-2-6-10-26/h1-10,17-18,21-22,31-32H,11-14,19-20H2

InChIKey

DWWJUMHSTRIKBU-UHFFFAOYSA-N

Compound name

[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate

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]+	485.21834	221.9
[M+Na]+	507.20028	225.6
[M-H]-	483.20378	224.9
[M+NH4]+	502.24488	224.5
[M+K]+	523.17422	217.6
[M+H-H2O]+	467.20832	203.3
[M+HCOO]-	529.20926	228.8
[M+CH3COO]-	543.22491	251.9
[M+Na-2H]-	505.18573	216.2
[M]+	484.21051	210.0
[M]-	484.21161	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21834

221.9

[M+Na]+

507.20028

225.6

[M-H]-

483.20378

224.9

[M+NH4]+

502.24488

224.5

[M+K]+

523.17422

217.6

[M+H-H2O]+

467.20832

203.3

[M+HCOO]-

529.20926

228.8

[M+CH3COO]-

543.22491

251.9

[M+Na-2H]-

505.18573

216.2

[M]+

484.21051

210.0

[M]-

484.21161

210.0

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

Dwwjumhstrikbu-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe