CID 3088102

6-methyl-8-beta-(isoxazol-5-yl)ergoline

Structural Information

Molecular Formula
C18H19N3O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C5=CC=NO5
InChI
InChI=1S/C18H19N3O/c1-21-10-12(17-5-6-20-22-17)7-14-13-3-2-4-15-18(13)11(9-19-15)8-16(14)21/h2-6,9,12,14,16,19H,7-8,10H2,1H3/t12-,14?,16-/m1/s1
InChIKey
XBXFSFKTKZNKTE-QXDOLYAVSA-N
Compound name
5-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

293.1528 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.16008 167.1
[M+Na]+ 316.14202 176.0
[M-H]- 292.14552 171.4
[M+NH4]+ 311.18662 183.3
[M+K]+ 332.11596 170.3
[M+H-H2O]+ 276.15006 158.4
[M+HCOO]- 338.15100 180.5
[M+CH3COO]- 352.16665 177.6
[M+Na-2H]- 314.12747 169.4
[M]+ 293.15225 166.3
[M]- 293.15335 166.3
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

patents stripe