PubChemLite - Nsc687006 (C27H31NO3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C/2\CCC/C(=C/C3=CC(=C(C=C3)O)CN4CCCCC4)/C2=O

InChI

InChI=1S/C27H31NO3/c1-31-25-11-8-20(9-12-25)16-22-6-5-7-23(27(22)30)17-21-10-13-26(29)24(18-21)19-28-14-3-2-4-15-28/h8-13,16-18,29H,2-7,14-15,19H2,1H3/b22-16+,23-17-

InChIKey

ODVBNZXSNJGYDV-VLKJOQIWSA-N

Compound name

(2Z,6E)-2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]-6-[(4-methoxyphenyl)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]+	418.23768	206.0
[M+Na]+	440.21962	208.0
[M-H]-	416.22312	213.7
[M+NH4]+	435.26422	213.0
[M+K]+	456.19356	200.4
[M+H-H2O]+	400.22766	194.0
[M+HCOO]-	462.22860	217.9
[M+CH3COO]-	476.24425	223.9
[M+Na-2H]-	438.20507	201.8
[M]+	417.22985	197.9
[M]-	417.23095	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.23768

206.0

[M+Na]+

440.21962

208.0

[M-H]-

416.22312

213.7

[M+NH4]+

435.26422

213.0

[M+K]+

456.19356

200.4

[M+H-H2O]+

400.22766

194.0

[M+HCOO]-

462.22860

217.9

[M+CH3COO]-

476.24425

223.9

[M+Na-2H]-

438.20507

201.8

[M]+

417.22985

197.9

[M]-

417.23095

197.9

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

Nsc687006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe