PubChemLite - 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]+	405.23838	197.1
[M+Na]+	427.22032	200.4
[M-H]-	403.22382	200.6
[M+NH4]+	422.26492	208.8
[M+K]+	443.19426	199.4
[M+H-H2O]+	387.22836	188.1
[M+HCOO]-	449.22930	210.1
[M+CH3COO]-	463.24495	233.3
[M+Na-2H]-	425.20577	195.3
[M]+	404.23055	200.5
[M]-	404.23165	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.23838

197.1

[M+Na]+

427.22032

200.4

[M-H]-

403.22382

200.6

[M+NH4]+

422.26492

208.8

[M+K]+

443.19426

199.4

[M+H-H2O]+

387.22836

188.1

[M+HCOO]-

449.22930

210.1

[M+CH3COO]-

463.24495

233.3

[M+Na-2H]-

425.20577

195.3

[M]+

404.23055

200.5

[M]-

404.23165

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