CID 3074682

6-ethyl-8-(1h-1,2,4-triazol-1-ylmethyl)ergoline (8-beta)-

Structural Information

Molecular Formula
C19H23N5
SMILES
CCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=NC=N5
InChI
InChI=1S/C19H23N5/c1-2-23-9-13(10-24-12-20-11-22-24)6-16-15-4-3-5-17-19(15)14(8-21-17)7-18(16)23/h3-5,8,11-13,16,18,21H,2,6-7,9-10H2,1H3/t13-,16?,18-/m1/s1
InChIKey
YZJAVXXHGFEBNS-DQYPLQBXSA-N
Compound name
(6aR,9R)-7-ethyl-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

321.19534 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20262 178.4
[M+Na]+ 344.18456 192.3
[M+NH4]+ 339.22916 186.7
[M+K]+ 360.15850 187.6
[M-H]- 320.18806 180.6
[M+Na-2H]- 342.17001 181.9
[M]+ 321.19479 181.0
[M]- 321.19589 181.0
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.