CID 10264850

Delergotrile

Structural Information

Molecular Formula
C17H19N3
SMILES
CN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CC#N
InChI
InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14+,16+/m0/s1
InChIKey
LBMFWYCMCHRLBU-SGIREYDYSA-N
Compound name
2-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

265.1579 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16518 163.4
[M+Na]+ 288.14712 174.4
[M-H]- 264.15062 163.5
[M+NH4]+ 283.19172 180.0
[M+K]+ 304.12106 163.5
[M+H-H2O]+ 248.15516 149.2
[M+HCOO]- 310.15610 174.2
[M+CH3COO]- 324.17175 172.3
[M+Na-2H]- 286.13257 166.9
[M]+ 265.15735 156.3
[M]- 265.15845 156.3
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.