Cinepazide (C22H31N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3

InChI

InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+

InChIKey

RCUDFXMNPQNBDU-VOTSOKGWSA-N

Compound name

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)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]+	418.233656	201.9
[M+Na]+	440.215598	204.3
[M-H]-	416.219104	206.1
[M+NH4]+	435.260203	209.0
[M+K]+	456.189538	201.1
[M+H-H2O]+	400.223640	190.8
[M+HCOO]-	462.224581	213.9
[M+CH3COO]-	476.240231	224.1
[M+Na-2H]-	438.201046	195.8
[M]+	417.22583142	201.3
[M]-	417.22692858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.233656

201.9

[M+Na]+

440.215598

204.3

[M-H]-

416.219104

206.1

[M+NH4]+

435.260203

209.0

[M+K]+

456.189538

201.1

[M+H-H2O]+

400.223640

190.8

[M+HCOO]-

462.224581

213.9

[M+CH3COO]-

476.240231

224.1

[M+Na-2H]-

438.201046

195.8

[M]+

417.22583142

201.3

[M]-

417.22692858

201.3

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

Cinepazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe