Benafentrine (C23H27N3O3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)C2=N[C@H]3CCN(C[C@H]3C4=CC(=C(C=C42)OC)OC)C

InChI

InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1

InChIKey

DCDXHGMCXGHXBM-PMACEKPBSA-N

Compound name

N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide

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]+	394.21251	197.6
[M+Na]+	416.19445	203.8
[M-H]-	392.19795	202.6
[M+NH4]+	411.23905	207.8
[M+K]+	432.16839	198.8
[M+H-H2O]+	376.20249	186.4
[M+HCOO]-	438.20343	211.6
[M+CH3COO]-	452.21908	228.7
[M+Na-2H]-	414.17990	199.2
[M]+	393.20468	198.1
[M]-	393.20578	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.21251

197.6

[M+Na]+

416.19445

203.8

[M-H]-

392.19795

202.6

[M+NH4]+

411.23905

207.8

[M+K]+

432.16839

198.8

[M+H-H2O]+

376.20249

186.4

[M+HCOO]-

438.20343

211.6

[M+CH3COO]-

452.21908

228.7

[M+Na-2H]-

414.17990

199.2

[M]+

393.20468

198.1

[M]-

393.20578

198.1

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

Benafentrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe