CID 6447654

2-butenenitrile, 3-(((8-beta)-6-methylergolin-8-yl)methoxy)-

Structural Information

Molecular Formula
C20H23N3O
SMILES
C/C(=C/C#N)/OC[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C20H23N3O/c1-13(6-7-21)24-12-14-8-17-16-4-3-5-18-20(16)15(10-22-18)9-19(17)23(2)11-14/h3-6,10,14,17,19,22H,8-9,11-12H2,1-2H3/b13-6-/t14-,17?,19-/m1/s1
InChIKey
LUKVRSBOSWCWNT-GCLOEBMNSA-N
Compound name
(Z)-3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.1841 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.191376 179.5
[M+Na]+ 344.173318 189.0
[M-H]- 320.176824 179.1
[M+NH4]+ 339.217923 193.8
[M+K]+ 360.147258 178.1
[M+H-H2O]+ 304.181360 164.9
[M+HCOO]- 366.182301 188.6
[M+CH3COO]- 380.197951 186.8
[M+Na-2H]- 342.158766 180.5
[M]+ 321.18355142 173.2
[M]- 321.18464858 173.2
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

patents stripe