CID 3074671

(5r,8r,10r)-6-methyl-8-(4-phenyl-1-imidazolylmethyl)ergoline

Structural Information

Molecular Formula
C25H26N4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=C(N=C5)C6=CC=CC=C6
InChI
InChI=1S/C25H26N4/c1-28-13-17(14-29-15-23(27-16-29)18-6-3-2-4-7-18)10-21-20-8-5-9-22-25(20)19(12-26-22)11-24(21)28/h2-9,12,15-17,21,24,26H,10-11,13-14H2,1H3/t17-,21?,24-/m1/s1
InChIKey
CYXDHGHIOWUWPM-NJMRJEAQSA-N
Compound name
(6aR,9R)-7-methyl-9-[(4-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

382.21576 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22304 195.2
[M+Na]+ 405.20498 211.3
[M+NH4]+ 400.24958 204.5
[M+K]+ 421.17892 204.8
[M-H]- 381.20848 200.9
[M+Na-2H]- 403.19043 201.2
[M]+ 382.21521 199.3
[M]- 382.21631 199.3
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.