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

2
Annotation Hits: 2
References: 49
Patents: 265.1579 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.165176	163.4
[M+Na]+	288.147118	174.4
[M-H]-	264.150624	163.5
[M+NH4]+	283.191723	180.0
[M+K]+	304.121058	163.5
[M+H-H2O]+	248.155160	149.2
[M+HCOO]-	310.156101	174.2
[M+CH3COO]-	324.171751	172.3
[M+Na-2H]-	286.132566	166.9
[M]+	265.15735142	156.3
[M]-	265.15844858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe