CID 3064755

(5r,8r,10r)-6-methyl-8-(1,2,4-triazol-1-ylmethyl)ergoline

Structural Information

Molecular Formula
C18H21N5
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=NC=N5
InChI
InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1
InChIKey
AIBHLZVVPXCTKY-XURPUJGUSA-N
Compound name
(6aR,9R)-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
2
Annotation Hits

2
References

4
Patents

307.1797 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18698 174.0
[M+Na]+ 330.16892 188.1
[M+NH4]+ 325.21352 182.5
[M+K]+ 346.14286 183.7
[M-H]- 306.17242 176.2
[M+Na-2H]- 328.15437 177.8
[M]+ 307.17915 176.6
[M]- 307.18025 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe