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 202.4
[M+Na]+ 435.21554 209.9
[M-H]- 411.21904 207.7
[M+NH4]+ 430.26014 213.2
[M+K]+ 451.18948 201.0
[M+H-H2O]+ 395.22358 190.5
[M+HCOO]- 457.22452 213.4
[M+CH3COO]- 471.24017 209.7
[M+Na-2H]- 433.20099 200.3
[M]+ 412.22577 202.0
[M]- 412.22687 202.0
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.