PubChemLite - 1,6-dimethyl-8-((2-cyclopentenone)-3-aminomethyl)ergoline (C22H27N3O)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC5=CC(=O)CC5

InChI

InChI=1S/C22H27N3O/c1-24-12-14(11-23-16-6-7-17(26)10-16)8-19-18-4-3-5-20-22(18)15(9-21(19)24)13-25(20)2/h3-5,10,13-14,19,21,23H,6-9,11-12H2,1-2H3/t14-,19?,21+/m0/s1

InChIKey

HZGRXIZZCGADDT-XTAYQOGCSA-N

Compound name

3-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methylamino]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]+	350.22270	185.1
[M+Na]+	372.20464	192.3
[M-H]-	348.20814	191.0
[M+NH4]+	367.24924	202.4
[M+K]+	388.17858	185.4
[M+H-H2O]+	332.21268	176.3
[M+HCOO]-	394.21362	200.4
[M+CH3COO]-	408.22927	194.6
[M+Na-2H]-	370.19009	184.1
[M]+	349.21487	184.2
[M]-	349.21597	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.22270

185.1

[M+Na]+

372.20464

192.3

[M-H]-

348.20814

191.0

[M+NH4]+

367.24924

202.4

[M+K]+

388.17858

185.4

[M+H-H2O]+

332.21268

176.3

[M+HCOO]-

394.21362

200.4

[M+CH3COO]-

408.22927

194.6

[M+Na-2H]-

370.19009

184.1

[M]+

349.21487

184.2

[M]-

349.21597

184.2

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

1,6-dimethyl-8-((2-cyclopentenone)-3-aminomethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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