PubChemLite - Ethyl 4-{4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl}piperazine-1-carboxylate (C26H27N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3C(=C2)C4=NC(=NO4)C5=C(C(=CC=C5)OC)OC

InChI

InChI=1S/C26H27N5O5/c1-4-35-26(32)31-14-12-30(13-15-31)22-16-19(17-8-5-6-10-20(17)27-22)25-28-24(29-36-25)18-9-7-11-21(33-2)23(18)34-3/h5-11,16H,4,12-15H2,1-3H3

InChIKey

BLXWVPYSWQTQDO-UHFFFAOYSA-N

Compound name

ethyl 4-[4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl]piperazine-1-carboxylate

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]+	490.20851	219.8
[M+Na]+	512.19045	226.9
[M-H]-	488.19395	227.8
[M+NH4]+	507.23505	220.5
[M+K]+	528.16439	222.2
[M+H-H2O]+	472.19849	205.3
[M+HCOO]-	534.19943	231.7
[M+CH3COO]-	548.21508	226.2
[M+Na-2H]-	510.17590	218.6
[M]+	489.20068	224.3
[M]-	489.20178	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20851

219.8

[M+Na]+

512.19045

226.9

[M-H]-

488.19395

227.8

[M+NH4]+

507.23505

220.5

[M+K]+

528.16439

222.2

[M+H-H2O]+

472.19849

205.3

[M+HCOO]-

534.19943

231.7

[M+CH3COO]-

548.21508

226.2

[M+Na-2H]-

510.17590

218.6

[M]+

489.20068

224.3

[M]-

489.20178

224.3

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

Ethyl 4-{4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]quinolin-2-yl}piperazine-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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