CID 3064757

1-(((8-beta)-6-methylergolin-8-yl)methyl)-2,5-pyrrolidinedione

Structural Information

Molecular Formula
C20H23N3O2
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C(=O)CCC5=O
InChI
InChI=1S/C20H23N3O2/c1-22-10-12(11-23-18(24)5-6-19(23)25)7-15-14-3-2-4-16-20(14)13(9-21-16)8-17(15)22/h2-4,9,12,15,17,21H,5-8,10-11H2,1H3/t12-,15?,17-/m1/s1
InChIKey
OEMHWYUONWUBGE-XURPUJGUSA-N
Compound name
1-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

337.17902 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.18630 182.3
[M+Na]+ 360.16824 189.9
[M-H]- 336.17174 185.5
[M+NH4]+ 355.21284 198.0
[M+K]+ 376.14218 182.7
[M+H-H2O]+ 320.17628 173.4
[M+HCOO]- 382.17722 193.2
[M+CH3COO]- 396.19287 191.0
[M+Na-2H]- 358.15369 179.9
[M]+ 337.17847 179.4
[M]- 337.17957 179.4
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