CID 3069837

6-methylergoline-8-beta-propionamide

Structural Information

Molecular Formula
C18H23N3O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CCC(=O)N
InChI
InChI=1S/C18H23N3O/c1-21-10-11(5-6-17(19)22)7-14-13-3-2-4-15-18(13)12(9-20-15)8-16(14)21/h2-4,9,11,14,16,20H,5-8,10H2,1H3,(H2,19,22)/t11-,14?,16-/m1/s1
InChIKey
OUJCZXKRLGXYRN-YTXUZFAGSA-N
Compound name
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1841 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.19138 171.2
[M+Na]+ 320.17332 177.7
[M-H]- 296.17682 171.7
[M+NH4]+ 315.21792 187.8
[M+K]+ 336.14726 171.3
[M+H-H2O]+ 280.18136 163.2
[M+HCOO]- 342.18230 184.1
[M+CH3COO]- 356.19795 180.3
[M+Na-2H]- 318.15877 173.4
[M]+ 297.18355 168.1
[M]- 297.18465 168.1
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

No patent data available for this compound.