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 178.7
[M+Na]+ 344.18456 187.0
[M-H]- 320.18806 179.5
[M+NH4]+ 339.22916 192.2
[M+K]+ 360.15850 179.2
[M+H-H2O]+ 304.19260 167.7
[M+HCOO]- 366.19354 189.7
[M+CH3COO]- 380.20919 187.1
[M+Na-2H]- 342.17001 179.5
[M]+ 321.19479 177.2
[M]- 321.19589 177.2
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.