CID 3061726

1,6-dimethyl-8-((2-cyclopentenone)-3-aminomethyl)ergoline

Structural Information

Molecular Formula
C22H27N3O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC5=CC(=O)CC5
InChI
InChI=1S/C22H27N3O/c1-24-12-14(11-23-16-6-7-17(26)10-16)8-19-18-4-3-5-20-22(18)15(9-21(19)24)13-25(20)2/h3-5,10,13-14,19,21,23H,6-9,11-12H2,1-2H3/t14-,19?,21+/m0/s1
InChIKey
HZGRXIZZCGADDT-XTAYQOGCSA-N
Compound name
3-[[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methylamino]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.21542 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.22270 185.0
[M+Na]+ 372.20464 197.5
[M+NH4]+ 367.24924 194.4
[M+K]+ 388.17858 192.5
[M-H]- 348.20814 189.5
[M+Na-2H]- 370.19009 187.7
[M]+ 349.21487 188.0
[M]- 349.21597 188.0
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

No patent data available for this compound.