CID 3074680

Ergoline, 2-bromo-8-(1h-imidazolin-1-ylmethyl)-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C19H21BrN4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Br)CN5C=CN=C5
InChI
InChI=1S/C19H21BrN4/c1-23-9-12(10-24-6-5-21-11-24)7-14-13-3-2-4-16-18(13)15(8-17(14)23)19(20)22-16/h2-6,11-12,14,17,22H,7-10H2,1H3/t12-,14?,17-/m1/s1
InChIKey
NYGLOGCAOZGGCH-ZYFOBHMOSA-N
Compound name
(6aR,9R)-5-bromo-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

0
Patents

384.09497 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10225 194.0
[M+Na]+ 407.08419 198.2
[M+NH4]+ 402.12879 198.9
[M+K]+ 423.05813 198.5
[M-H]- 383.08769 195.0
[M+Na-2H]- 405.06964 193.4
[M]+ 384.09442 193.7
[M]- 384.09552 193.7
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.