PubChemLite - 10-methoxy-1,6-dimethyl-8-beta-(1-methyl-1,4-dihydro-3-pyridylcarbonyloxymethyl)ergoline (C25H31N3O3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CN(C=CC5)C

InChI

InChI=1S/C25H31N3O3/c1-26-10-6-7-18(14-26)24(29)31-16-17-12-25(30-4)20-8-5-9-21-23(20)19(15-27(21)2)11-22(25)28(3)13-17/h5-6,8-10,14-15,17,22H,7,11-13,16H2,1-4H3/t17-,22-,25+/m1/s1

InChIKey

GQBLSJWBPVEWDI-SEIFXHLTSA-N

Compound name

[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 1-methyl-4H-pyridine-3-carboxylate

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]+	422.24382	206.5
[M+Na]+	444.22576	213.5
[M-H]-	420.22926	210.4
[M+NH4]+	439.27036	219.3
[M+K]+	460.19970	207.7
[M+H-H2O]+	404.23380	194.8
[M+HCOO]-	466.23474	216.4
[M+CH3COO]-	480.25039	213.8
[M+Na-2H]-	442.21121	206.1
[M]+	421.23599	208.8
[M]-	421.23709	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.24382

206.5

[M+Na]+

444.22576

213.5

[M-H]-

420.22926

210.4

[M+NH4]+

439.27036

219.3

[M+K]+

460.19970

207.7

[M+H-H2O]+

404.23380

194.8

[M+HCOO]-

466.23474

216.4

[M+CH3COO]-

480.25039

213.8

[M+Na-2H]-

442.21121

206.1

[M]+

421.23599

208.8

[M]-

421.23709

208.8

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

10-methoxy-1,6-dimethyl-8-beta-(1-methyl-1,4-dihydro-3-pyridylcarbonyloxymethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe