3-buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)- (C21H26N2O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)/C=C/OC[C@@H]1CC2[C@@H](CC3=C(NC4=CC=CC2=C34)SC)N(C1)C

InChI

InChI=1S/C21H26N2O2S/c1-13(24)7-8-25-12-14-9-16-15-5-4-6-18-20(15)17(21(22-18)26-3)10-19(16)23(2)11-14/h4-8,14,16,19,22H,9-12H2,1-3H3/b8-7+/t14-,16?,19-/m1/s1

InChIKey

RUNTZGMSRDPHKB-UXIMIFLRSA-N

Compound name

(E)-4-[[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-3-en-2-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]+	371.178776	189.4
[M+Na]+	393.160718	196.6
[M-H]-	369.164224	190.1
[M+NH4]+	388.205323	204.5
[M+K]+	409.134658	189.8
[M+H-H2O]+	353.168760	182.3
[M+HCOO]-	415.169701	196.3
[M+CH3COO]-	429.185351	197.6
[M+Na-2H]-	391.146166	188.0
[M]+	370.17095142	192.7
[M]-	370.17204858	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.178776

189.4

[M+Na]+

393.160718

196.6

[M-H]-

369.164224

190.1

[M+NH4]+

388.205323

204.5

[M+K]+

409.134658

189.8

[M+H-H2O]+

353.168760

182.3

[M+HCOO]-

415.169701

196.3

[M+CH3COO]-

429.185351

197.6

[M+Na-2H]-

391.146166

188.0

[M]+

370.17095142

192.7

[M]-

370.17204858

192.7

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

3-buten-2-one, 4-(((8-beta)-6-methyl-2-(methylthio)ergolin-8-yl)methoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe