CID 3061725

6-methyl-8-((2-cyclopentenone)-3-aminomethyl)ergoline

Structural Information

Molecular Formula
C21H25N3O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CNC5=CC(=O)CC5
InChI
InChI=1S/C21H25N3O/c1-24-12-13(10-22-15-5-6-16(25)9-15)7-18-17-3-2-4-19-21(17)14(11-23-19)8-20(18)24/h2-4,9,11,13,18,20,22-23H,5-8,10,12H2,1H3/t13-,18?,20+/m0/s1
InChIKey
PTYAXFNVTJYDMK-BTQZEYGESA-N
Compound name
3-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.19977 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20705 180.4
[M+Na]+ 358.18899 192.2
[M+NH4]+ 353.23359 189.6
[M+K]+ 374.16293 187.6
[M-H]- 334.19249 184.4
[M+Na-2H]- 356.17444 183.0
[M]+ 335.19922 183.1
[M]- 335.20032 183.1
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