CID 3074678

Ergoline, 2-chloro-6-methyl-8-((2-phenyl-1h-imidazol-1-yl)methyl)-, (8-beta)-

Structural Information

Molecular Formula
C25H25ClN4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CN5C=CN=C5C6=CC=CC=C6
InChI
InChI=1S/C25H25ClN4/c1-29-14-16(15-30-11-10-27-25(30)17-6-3-2-4-7-17)12-19-18-8-5-9-21-23(18)20(13-22(19)29)24(26)28-21/h2-11,16,19,22,28H,12-15H2,1H3/t16-,19?,22-/m1/s1
InChIKey
WQGWRRYTVDDBSK-ZDUIXAHXSA-N
Compound name
(6aR,9R)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1768 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18408 203.1
[M+Na]+ 439.16602 212.1
[M-H]- 415.16952 208.1
[M+NH4]+ 434.21062 214.7
[M+K]+ 455.13996 201.7
[M+H-H2O]+ 399.17406 191.1
[M+HCOO]- 461.17500 209.7
[M+CH3COO]- 475.19065 210.5
[M+Na-2H]- 437.15147 200.7
[M]+ 416.17625 203.2
[M]- 416.17735 203.2
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.