PubChemLite - 6-methyl-8-((3-methylacrylic nitrile)-3-oxymethyl)ergoline (C20H23N3O)

Structural Information

Molecular Formula

SMILES

C/C(=C/C#N)/OC[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C

InChI

InChI=1S/C20H23N3O/c1-13(6-7-21)24-12-14-8-17-16-4-3-5-18-20(16)15(10-22-18)9-19(17)23(2)11-14/h3-6,10,14,17,19,22H,8-9,11-12H2,1-2H3/b13-6-/t14-,17?,19-/m1/s1

InChIKey

LUKVRSBOSWCWNT-GCLOEBMNSA-N

Compound name

(Z)-3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-2-enenitrile

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]+	322.19138	179.5
[M+Na]+	344.17332	189.0
[M-H]-	320.17682	179.1
[M+NH4]+	339.21792	193.8
[M+K]+	360.14726	178.1
[M+H-H2O]+	304.18136	164.9
[M+HCOO]-	366.18230	188.6
[M+CH3COO]-	380.19795	186.8
[M+Na-2H]-	342.15877	180.5
[M]+	321.18355	173.2
[M]-	321.18465	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.19138

179.5

[M+Na]+

344.17332

189.0

[M-H]-

320.17682

179.1

[M+NH4]+

339.21792

193.8

[M+K]+

360.14726

178.1

[M+H-H2O]+

304.18136

164.9

[M+HCOO]-

366.18230

188.6

[M+CH3COO]-

380.19795

186.8

[M+Na-2H]-

342.15877

180.5

[M]+

321.18355

173.2

[M]-

321.18465

173.2

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

6-methyl-8-((3-methylacrylic nitrile)-3-oxymethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe