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]+ 386.186296 194.0
[M+Na]+ 408.168238 202.6
[M-H]- 384.171744 198.5
[M+NH4]+ 403.212843 208.5
[M+K]+ 424.142178 193.9
[M+H-H2O]+ 368.176280 184.2
[M+HCOO]- 430.177221 204.4
[M+CH3COO]- 444.192871 202.2
[M+Na-2H]- 406.153686 192.1
[M]+ 385.17847142 192.8
[M]- 385.17956858 192.8
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.