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 194.0
[M+Na]+ 408.16824 202.6
[M-H]- 384.17174 198.5
[M+NH4]+ 403.21284 208.5
[M+K]+ 424.14218 193.9
[M+H-H2O]+ 368.17628 184.2
[M+HCOO]- 430.17722 204.4
[M+CH3COO]- 444.19287 202.2
[M+Na-2H]- 406.15369 192.1
[M]+ 385.17847 192.8
[M]- 385.17957 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.