Indolo(4,3-fg)quinoline, 2-cyclopenten-1-one (C22H26N2O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C[C@@H]3C(C[C@H](CN3C)COC4=CC(=O)CC4)C5=C2C(=CC=C5)N1

InChI

InChI=1S/C22H26N2O2/c1-13-18-10-21-19(17-4-3-5-20(23-13)22(17)18)8-14(11-24(21)2)12-26-16-7-6-15(25)9-16/h3-5,9,14,19,21,23H,6-8,10-12H2,1-2H3/t14-,19?,21-/m1/s1

InChIKey

LOCGMUCCTDQHKW-ZEMWXQFSSA-N

Compound name

3-[[(6aR,9R)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]cyclopent-2-en-1-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]+	351.206706	186.0
[M+Na]+	373.188648	193.5
[M-H]-	349.192154	190.7
[M+NH4]+	368.233253	202.8
[M+K]+	389.162588	186.5
[M+H-H2O]+	333.196690	177.8
[M+HCOO]-	395.197631	198.9
[M+CH3COO]-	409.213281	195.2
[M+Na-2H]-	371.174096	183.9
[M]+	350.19888142	185.4
[M]-	350.19997858	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.206706

186.0

[M+Na]+

373.188648

193.5

[M-H]-

349.192154

190.7

[M+NH4]+

368.233253

202.8

[M+K]+

389.162588

186.5

[M+H-H2O]+

333.196690

177.8

[M+HCOO]-

395.197631

198.9

[M+CH3COO]-

409.213281

195.2

[M+Na-2H]-

371.174096

183.9

[M]+

350.19888142

185.4

[M]-

350.19997858

185.4

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

Indolo(4,3-fg)quinoline, 2-cyclopenten-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe