CID 6447656

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

Structural Information

Molecular Formula
C22H28N2O2
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

compound 2d structure
1
Annotation Hits

0
References

5
Patents

352.2151 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 187.8
[M+Na]+ 375.20432 199.5
[M+NH4]+ 370.24892 195.5
[M+K]+ 391.17826 192.8
[M-H]- 351.20782 188.7
[M+Na-2H]- 373.18977 188.3
[M]+ 352.21455 189.5
[M]- 352.21565 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe