CID 3074681

Ergoline, 2-bromo-6-methyl-8-(1h-1,2,4-triazol-1-ylmethyl)-, (8-beta)-

Structural Information

Molecular Formula
C18H20BrN5
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Br)CN5C=NC=N5
InChI
InChI=1S/C18H20BrN5/c1-23-7-11(8-24-10-20-9-21-24)5-13-12-3-2-4-15-17(12)14(6-16(13)23)18(19)22-15/h2-4,9-11,13,16,22H,5-8H2,1H3/t11-,13?,16-/m1/s1
InChIKey
OIEOLSGTSYIVSE-UJBKNGIVSA-N
Compound name
(6aR,9R)-5-bromo-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-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

385.0902 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09748 186.6
[M+Na]+ 408.07942 198.5
[M-H]- 384.08292 190.7
[M+NH4]+ 403.12402 201.9
[M+K]+ 424.05336 185.1
[M+H-H2O]+ 368.08746 183.9
[M+HCOO]- 430.08840 196.6
[M+CH3COO]- 444.10405 197.0
[M+Na-2H]- 406.06487 188.2
[M]+ 385.08965 203.7
[M]- 385.09075 203.7
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.