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]+ 340.20195 182.5
[M+Na]+ 362.18389 187.4
[M-H]- 338.18739 182.7
[M+NH4]+ 357.22849 196.9
[M+K]+ 378.15783 181.8
[M+H-H2O]+ 322.19193 174.6
[M+HCOO]- 384.19287 192.8
[M+CH3COO]- 398.20852 190.2
[M+Na-2H]- 360.16934 181.6
[M]+ 339.19412 179.5
[M]- 339.19522 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.