PubChemLite - 6-propyl-8-((3-buten-2-one)-4-oxymethyl)ergoline (C22H28N2O2)

Structural Information

Molecular Formula

SMILES

CCCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CO/C=C/C(=O)C

InChI

InChI=1S/C22H28N2O2/c1-3-8-24-13-16(14-26-9-7-15(2)25)10-19-18-5-4-6-20-22(18)17(12-23-20)11-21(19)24/h4-7,9,12,16,19,21,23H,3,8,10-11,13-14H2,1-2H3/b9-7+/t16-,19?,21-/m1/s1

InChIKey

FBXYUYQUYOPSHU-YXXAHHGESA-N

Compound name

(E)-4-[[(6aR,9R)-7-propyl-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]+	353.22238	188.8
[M+Na]+	375.20432	194.3
[M-H]-	351.20782	188.9
[M+NH4]+	370.24892	203.4
[M+K]+	391.17826	187.2
[M+H-H2O]+	335.21236	179.9
[M+HCOO]-	397.21330	200.0
[M+CH3COO]-	411.22895	196.5
[M+Na-2H]-	373.18977	188.9
[M]+	352.21455	188.8
[M]-	352.21565	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.22238

188.8

[M+Na]+

375.20432

194.3

[M-H]-

351.20782

188.9

[M+NH4]+

370.24892

203.4

[M+K]+

391.17826

187.2

[M+H-H2O]+

335.21236

179.9

[M+HCOO]-

397.21330

200.0

[M+CH3COO]-

411.22895

196.5

[M+Na-2H]-

373.18977

188.9

[M]+

352.21455

188.8

[M]-

352.21565

188.8

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

6-propyl-8-((3-buten-2-one)-4-oxymethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe