CID 3064751

Ergoline, 8-(1h-imidazol-1-ylmethyl)-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C19H22N4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CN=C5
InChI
InChI=1S/C19H22N4/c1-22-10-13(11-23-6-5-20-12-23)7-16-15-3-2-4-17-19(15)14(9-21-17)8-18(16)22/h2-6,9,12-13,16,18,21H,7-8,10-11H2,1H3/t13-,16?,18-/m1/s1
InChIKey
DFHYZNDFVDJYAL-DQYPLQBXSA-N
Compound name
(6aR,9R)-9-(imidazol-1-ylmethyl)-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

3
Patents

306.18445 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19173 173.9
[M+Na]+ 329.17367 188.1
[M+NH4]+ 324.21827 183.1
[M+K]+ 345.14761 183.1
[M-H]- 305.17717 176.9
[M+Na-2H]- 327.15912 177.9
[M]+ 306.18390 176.8
[M]- 306.18500 176.8
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

patents stripe