(s)-1-((10-chloro-6,7-dihydro-4-oxo-3-phenyl-4h-benzo(a)quinolizin-1-yl)carbonyl)-3-ethoxypyrrolidine (C26H25ClN2O3)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1CCN(C1)C(=O)C2=C3C4=C(CCN3C(=O)C(=C2)C5=CC=CC=C5)C=CC(=C4)Cl

InChI

InChI=1S/C26H25ClN2O3/c1-2-32-20-11-12-28(16-20)25(30)23-15-22(17-6-4-3-5-7-17)26(31)29-13-10-18-8-9-19(27)14-21(18)24(23)29/h3-9,14-15,20H,2,10-13,16H2,1H3/t20-/m0/s1

InChIKey

CBSWRAUYCIIUEI-FQEVSTJZSA-N

Compound name

10-chloro-1-[(3S)-3-ethoxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-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]+	449.162636	210.0
[M+Na]+	471.144578	217.8
[M-H]-	447.148084	218.1
[M+NH4]+	466.189183	220.4
[M+K]+	487.118518	209.9
[M+H-H2O]+	431.152620	198.8
[M+HCOO]-	493.153561	219.6
[M+CH3COO]-	507.169211	217.9
[M+Na-2H]-	469.130026	207.6
[M]+	448.15481142	211.9
[M]-	448.15590858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.162636

210.0

[M+Na]+

471.144578

217.8

[M-H]-

447.148084

218.1

[M+NH4]+

466.189183

220.4

[M+K]+

487.118518

209.9

[M+H-H2O]+

431.152620

198.8

[M+HCOO]-

493.153561

219.6

[M+CH3COO]-

507.169211

217.9

[M+Na-2H]-

469.130026

207.6

[M]+

448.15481142

211.9

[M]-

448.15590858

211.9

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

(s)-1-((10-chloro-6,7-dihydro-4-oxo-3-phenyl-4h-benzo(a)quinolizin-1-yl)carbonyl)-3-ethoxypyrrolidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe