1-methyl-3-(((8-beta)-6-methylergolin-8-yl)methyl)-2,4-imidazolidinedione (C20H24N4O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C(=O)CN(C5=O)C

InChI

InChI=1S/C20H24N4O2/c1-22-9-12(10-24-18(25)11-23(2)20(24)26)6-15-14-4-3-5-16-19(14)13(8-21-16)7-17(15)22/h3-5,8,12,15,17,21H,6-7,9-11H2,1-2H3/t12-,15?,17-/m1/s1

InChIKey

CLYWNILBIPPRSL-XURPUJGUSA-N

Compound name

3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-1-methylimidazolidine-2,4-dione

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]+	353.197176	188.6
[M+Na]+	375.179118	197.0
[M-H]-	351.182624	190.8
[M+NH4]+	370.223723	202.5
[M+K]+	391.153058	189.7
[M+H-H2O]+	335.187160	179.2
[M+HCOO]-	397.188101	198.1
[M+CH3COO]-	411.203751	196.8
[M+Na-2H]-	373.164566	185.2
[M]+	352.18935142	186.6
[M]-	352.19044858	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.197176

188.6

[M+Na]+

375.179118

197.0

[M-H]-

351.182624

190.8

[M+NH4]+

370.223723

202.5

[M+K]+

391.153058

189.7

[M+H-H2O]+

335.187160

179.2

[M+HCOO]-

397.188101

198.1

[M+CH3COO]-

411.203751

196.8

[M+Na-2H]-

373.164566

185.2

[M]+

352.18935142

186.6

[M]-

352.19044858

186.6

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

1-methyl-3-(((8-beta)-6-methylergolin-8-yl)methyl)-2,4-imidazolidinedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe