CID 3058127

Alpha-acetyl-6-methylergoline-8-beta-propionamide

Structural Information

Molecular Formula
C20H25N3O2
SMILES
CC(=O)C(C[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C)C(=O)N
InChI
InChI=1S/C20H25N3O2/c1-11(24)15(20(21)25)6-12-7-16-14-4-3-5-17-19(14)13(9-22-17)8-18(16)23(2)10-12/h3-5,9,12,15-16,18,22H,6-8,10H2,1-2H3,(H2,21,25)/t12-,15?,16?,18-/m1/s1
InChIKey
WVJHKGCJXDOJFA-ISRZOOFPSA-N
Compound name
2-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.19467 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.201946 182.5
[M+Na]+ 362.183888 187.4
[M-H]- 338.187394 182.7
[M+NH4]+ 357.228493 196.9
[M+K]+ 378.157828 181.8
[M+H-H2O]+ 322.191930 174.6
[M+HCOO]- 384.192871 192.8
[M+CH3COO]- 398.208521 190.2
[M+Na-2H]- 360.169336 181.6
[M]+ 339.19412142 179.5
[M]- 339.19521858 179.5
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.