CID 3074811

(5r,8s,10r)-2-bromo-6-methyl-8-((2-phenyl-1h-imidazol-1-yl)methyl)ergoline

Structural Information

Molecular Formula
C25H25BrN4
SMILES
CN1C[C@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Br)CN5C=CN=C5C6=CC=CC=C6
InChI
InChI=1S/C25H25BrN4/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+/m0/s1
InChIKey
VKABNRMTNPWHBD-STBDEFDDSA-N
Compound name
(6aR,9S)-5-bromo-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

460.12625 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13353 209.1
[M+Na]+ 483.11547 219.4
[M-H]- 459.11897 216.9
[M+NH4]+ 478.16007 222.2
[M+K]+ 499.08941 205.0
[M+H-H2O]+ 443.12351 205.5
[M+HCOO]- 505.12445 218.9
[M+CH3COO]- 519.14010 218.1
[M+Na-2H]- 481.10092 208.1
[M]+ 460.12570 225.4
[M]- 460.12680 225.4
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

No patent data available for this compound.