PubChemLite - Nsc687005 (C27H31NO2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C/2\CCC/C(=C/C3=CC(=C(C=C3)O)CN4CCCCC4)/C2=O

InChI

InChI=1S/C27H31NO2/c1-20-8-10-21(11-9-20)16-23-6-5-7-24(27(23)30)17-22-12-13-26(29)25(18-22)19-28-14-3-2-4-15-28/h8-13,16-18,29H,2-7,14-15,19H2,1H3/b23-16+,24-17-

InChIKey

OLMOKVKLMNWDCR-ZNLNQYBNSA-N

Compound name

(2Z,6E)-2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]-6-[(4-methylphenyl)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]+	402.24275	203.0
[M+Na]+	424.22469	205.2
[M-H]-	400.22819	210.8
[M+NH4]+	419.26929	210.8
[M+K]+	440.19863	196.9
[M+H-H2O]+	384.23273	191.2
[M+HCOO]-	446.23367	214.7
[M+CH3COO]-	460.24932	209.1
[M+Na-2H]-	422.21014	198.7
[M]+	401.23492	193.5
[M]-	401.23602	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.24275

203.0

[M+Na]+

424.22469

205.2

[M-H]-

400.22819

210.8

[M+NH4]+

419.26929

210.8

[M+K]+

440.19863

196.9

[M+H-H2O]+

384.23273

191.2

[M+HCOO]-

446.23367

214.7

[M+CH3COO]-

460.24932

209.1

[M+Na-2H]-

422.21014

198.7

[M]+

401.23492

193.5

[M]-

401.23602

193.5

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

Nsc687005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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