PubChemLite - Nsc687004 (C26H29NO2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2=C(C=CC(=C2)/C=C\3/CCC/C(=C\C4=CC=CC=C4)/C3=O)O

InChI

InChI=1S/C26H29NO2/c28-25-13-12-21(18-24(25)19-27-14-5-2-6-15-27)17-23-11-7-10-22(26(23)29)16-20-8-3-1-4-9-20/h1,3-4,8-9,12-13,16-18,28H,2,5-7,10-11,14-15,19H2/b22-16+,23-17-

InChIKey

KQXDRRPPRVKAFE-VLKJOQIWSA-N

Compound name

(2E,6Z)-2-benzylidene-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one

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]+	388.22710	198.5
[M+Na]+	410.20904	200.2
[M-H]-	386.21254	206.0
[M+NH4]+	405.25364	206.5
[M+K]+	426.18298	191.9
[M+H-H2O]+	370.21708	186.6
[M+HCOO]-	432.21802	210.6
[M+CH3COO]-	446.23367	204.6
[M+Na-2H]-	408.19449	195.3
[M]+	387.21927	188.2
[M]-	387.22037	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.22710

198.5

[M+Na]+

410.20904

200.2

[M-H]-

386.21254

206.0

[M+NH4]+

405.25364

206.5

[M+K]+

426.18298

191.9

[M+H-H2O]+

370.21708

186.6

[M+HCOO]-

432.21802

210.6

[M+CH3COO]-

446.23367

204.6

[M+Na-2H]-

408.19449

195.3

[M]+

387.21927

188.2

[M]-

387.22037

188.2

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

Nsc687004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe