CID 3061721

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

Structural Information

Molecular Formula
C21H24N2O2
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)COC5=CC(=O)CC5
InChI
InChI=1S/C21H24N2O2/c1-23-11-13(12-25-16-6-5-15(24)9-16)7-18-17-3-2-4-19-21(17)14(10-22-19)8-20(18)23/h2-4,9-10,13,18,20,22H,5-8,11-12H2,1H3/t13-,18?,20-/m1/s1
InChIKey
VPGKKBORKPVHMP-GYMYDKHPSA-N
Compound name
3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.18378 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19106 180.7
[M+Na]+ 359.17300 193.3
[M+NH4]+ 354.21760 189.8
[M+K]+ 375.14694 188.7
[M-H]- 335.17650 183.9
[M+Na-2H]- 357.15845 183.1
[M]+ 336.18323 183.3
[M]- 336.18433 183.3
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.