CID 3074676

2-(((8-beta)-6-methylergolin-8-yl)methyl)-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C24H23N3O2
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C24H23N3O2/c1-26-12-14(13-27-23(28)17-5-2-3-6-18(17)24(27)29)9-19-16-7-4-8-20-22(16)15(11-25-20)10-21(19)26/h2-8,11,14,19,21,25H,9-10,12-13H2,1H3/t14-,19?,21-/m1/s1
InChIKey
FNWIRUPJRXHLBO-ZEMWXQFSSA-N
Compound name
2-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.17902 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18630 194.6
[M+Na]+ 408.16824 209.0
[M+NH4]+ 403.21284 203.3
[M+K]+ 424.14218 203.8
[M-H]- 384.17174 198.1
[M+Na-2H]- 406.15369 196.3
[M]+ 385.17847 197.6
[M]- 385.17957 197.6
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.