PubChemLite - 6-methyl-8-((2-cyclopentenone)-3-aminomethyl)ergoline (C21H25N3O)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CNC5=CC(=O)CC5

InChI

InChI=1S/C21H25N3O/c1-24-12-13(10-22-15-5-6-16(25)9-15)7-18-17-3-2-4-19-21(17)14(11-23-19)8-20(18)24/h2-4,9,11,13,18,20,22-23H,5-8,10,12H2,1H3/t13-,18?,20+/m0/s1

InChIKey

PTYAXFNVTJYDMK-BTQZEYGESA-N

Compound name

3-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[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]+	336.20705	179.0
[M+Na]+	358.18899	185.4
[M-H]-	334.19249	183.4
[M+NH4]+	353.23359	195.9
[M+K]+	374.16293	178.0
[M+H-H2O]+	318.19703	170.5
[M+HCOO]-	380.19797	193.3
[M+CH3COO]-	394.21362	188.1
[M+Na-2H]-	356.17444	179.1
[M]+	335.19922	175.8
[M]-	335.20032	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.20705

179.0

[M+Na]+

358.18899

185.4

[M-H]-

334.19249

183.4

[M+NH4]+

353.23359

195.9

[M+K]+

374.16293

178.0

[M+H-H2O]+

318.19703

170.5

[M+HCOO]-

380.19797

193.3

[M+CH3COO]-

394.21362

188.1

[M+Na-2H]-

356.17444

179.1

[M]+

335.19922

175.8

[M]-

335.20032

175.8

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

6-methyl-8-((2-cyclopentenone)-3-aminomethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe