PubChemLite - 2-chloro-6-methyl-8-((2-cyclopentenone)-3-oxymethyl)ergoline (C21H23ClN2O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)COC5=CC(=O)CC5

InChI

InChI=1S/C21H23ClN2O2/c1-24-10-12(11-26-14-6-5-13(25)8-14)7-16-15-3-2-4-18-20(15)17(9-19(16)24)21(22)23-18/h2-4,8,12,16,19,23H,5-7,9-11H2,1H3/t12-,16?,19-/m1/s1

InChIKey

JWUGTKQXYDFBTE-JZCUCLQMSA-N

Compound name

3-[[(6aR,9R)-5-chloro-7-methyl-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]+	371.15208	190.0
[M+Na]+	393.13402	198.8
[M-H]-	369.13752	194.5
[M+NH4]+	388.17862	206.8
[M+K]+	409.10796	190.6
[M+H-H2O]+	353.14206	182.1
[M+HCOO]-	415.14300	198.6
[M+CH3COO]-	429.15865	199.1
[M+Na-2H]-	391.11947	187.8
[M]+	370.14425	191.2
[M]-	370.14535	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.15208

190.0

[M+Na]+

393.13402

198.8

[M-H]-

369.13752

194.5

[M+NH4]+

388.17862

206.8

[M+K]+

409.10796

190.6

[M+H-H2O]+

353.14206

182.1

[M+HCOO]-

415.14300

198.6

[M+CH3COO]-

429.15865

199.1

[M+Na-2H]-

391.11947

187.8

[M]+

370.14425

191.2

[M]-

370.14535

191.2

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

2-chloro-6-methyl-8-((2-cyclopentenone)-3-oxymethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe