Benzquinamide (C22H32N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC

InChI

InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

InChIKey

JSZILQVIPPROJI-UHFFFAOYSA-N

Compound name

[3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate

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]+	405.238376	197.1
[M+Na]+	427.220318	200.4
[M-H]-	403.223824	200.6
[M+NH4]+	422.264923	208.8
[M+K]+	443.194258	199.4
[M+H-H2O]+	387.228360	188.1
[M+HCOO]-	449.229301	210.1
[M+CH3COO]-	463.244951	233.3
[M+Na-2H]-	425.205766	195.3
[M]+	404.23055142	200.5
[M]-	404.23164858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.238376

197.1

[M+Na]+

427.220318

200.4

[M-H]-

403.223824

200.6

[M+NH4]+

422.264923

208.8

[M+K]+

443.194258

199.4

[M+H-H2O]+

387.228360

188.1

[M+HCOO]-

449.229301

210.1

[M+CH3COO]-

463.244951

233.3

[M+Na-2H]-

425.205766

195.3

[M]+

404.23055142

200.5

[M]-

404.23164858

200.5

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

Benzquinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe