Nsc657302 (C26H31NO4)

Structural Information

Molecular Formula

SMILES

CCN1CCC(C(C1)C(=O)/C=C/C2=CC=C(C=C2)OC)(/C=C/C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C26H31NO4/c1-4-27-18-17-26(29,16-15-21-7-12-23(31-3)13-8-21)24(19-27)25(28)14-9-20-5-10-22(30-2)11-6-20/h5-16,24,29H,4,17-19H2,1-3H3/b14-9+,16-15+

InChIKey

JYLZSDOALDKVPO-MPKFQDELSA-N

Compound name

(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]piperidin-3-yl]-3-(4-methoxyphenyl)prop-2-en-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]+	422.232576	205.4
[M+Na]+	444.214518	209.4
[M-H]-	420.218024	211.1
[M+NH4]+	439.259123	214.8
[M+K]+	460.188458	203.6
[M+H-H2O]+	404.222560	195.0
[M+HCOO]-	466.223501	220.1
[M+CH3COO]-	480.239151	224.7
[M+Na-2H]-	442.199966	203.5
[M]+	421.22475142	204.9
[M]-	421.22584858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.232576

205.4

[M+Na]+

444.214518

209.4

[M-H]-

420.218024

211.1

[M+NH4]+

439.259123

214.8

[M+K]+

460.188458

203.6

[M+H-H2O]+

404.222560

195.0

[M+HCOO]-

466.223501

220.1

[M+CH3COO]-

480.239151

224.7

[M+Na-2H]-

442.199966

203.5

[M]+

421.22475142

204.9

[M]-

421.22584858

204.9

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

Nsc657302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe