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 188.2
[M+Na]+ 407.08419 199.7
[M-H]- 383.08769 193.4
[M+NH4]+ 402.12879 204.8
[M+K]+ 423.05813 186.2
[M+H-H2O]+ 367.09223 185.9
[M+HCOO]- 429.09317 199.0
[M+CH3COO]- 443.10882 198.8
[M+Na-2H]- 405.06964 189.4
[M]+ 384.09442 205.1
[M]- 384.09552 205.1
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.