CID 3074670

8-((2-(4-methoxyphenyl)-1h-imidazol-1-yl)methyl)-6-methylergoline (8-beta)-

Structural Information

Molecular Formula
C26H28N4O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CN=C5C6=CC=C(C=C6)OC
InChI
InChI=1S/C26H28N4O/c1-29-15-17(16-30-11-10-27-26(30)18-6-8-20(31-2)9-7-18)12-22-21-4-3-5-23-25(21)19(14-28-23)13-24(22)29/h3-11,14,17,22,24,28H,12-13,15-16H2,1-2H3/t17-,22?,24-/m1/s1
InChIKey
CLZHRZOTUITPOA-ZKGBLMBJSA-N
Compound name
(6aR,9R)-9-[[2-(4-methoxyphenyl)imidazol-1-yl]methyl]-7-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

412.22632 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23360 203.4
[M+Na]+ 435.21554 219.2
[M+NH4]+ 430.26014 212.0
[M+K]+ 451.18948 213.1
[M-H]- 411.21904 208.8
[M+Na-2H]- 433.20099 208.5
[M]+ 412.22577 207.3
[M]- 412.22687 207.3
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.