PubChemLite - 6-methyl-8-((2-cyclopentenone)-3-oxymethyl)ergoline (C21H24N2O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)COC5=CC(=O)CC5

InChI

InChI=1S/C21H24N2O2/c1-23-11-13(12-25-16-6-5-15(24)9-16)7-18-17-3-2-4-19-21(17)14(10-22-19)8-20(18)23/h2-4,9-10,13,18,20,22H,5-8,11-12H2,1H3/t13-,18?,20-/m1/s1

InChIKey

VPGKKBORKPVHMP-GYMYDKHPSA-N

Compound name

3-[[(6aR,9R)-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]+	337.19106	180.6
[M+Na]+	359.17300	187.7
[M-H]-	335.17650	185.1
[M+NH4]+	354.21760	197.6
[M+K]+	375.14694	180.8
[M+H-H2O]+	319.18104	172.2
[M+HCOO]-	381.18198	193.9
[M+CH3COO]-	395.19763	189.9
[M+Na-2H]-	357.15845	179.7
[M]+	336.18323	179.2
[M]-	336.18433	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.19106

180.6

[M+Na]+

359.17300

187.7

[M-H]-

335.17650

185.1

[M+NH4]+

354.21760

197.6

[M+K]+

375.14694

180.8

[M+H-H2O]+

319.18104

172.2

[M+HCOO]-

381.18198

193.9

[M+CH3COO]-

395.19763

189.9

[M+Na-2H]-

357.15845

179.7

[M]+

336.18323

179.2

[M]-

336.18433

179.2

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-oxymethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe