CID 3066824

6-methyl-8-beta-(methylthiomethyl)-ergoline hydrochloride

Structural Information

Molecular Formula
C17H22N2S
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
InChI
InChI=1S/C17H22N2S/c1-19-9-11(10-20-2)6-14-13-4-3-5-15-17(13)12(8-18-15)7-16(14)19/h3-5,8,11,14,16,18H,6-7,9-10H2,1-2H3/t11-,14?,16-/m1/s1
InChIKey
HEZLHSNBFOCKCQ-YTXUZFAGSA-N
Compound name
(6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

286.15036 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15764 165.4
[M+Na]+ 309.13958 179.0
[M+NH4]+ 304.18418 176.1
[M+K]+ 325.11352 169.7
[M-H]- 285.14308 168.3
[M+Na-2H]- 307.12503 168.4
[M]+ 286.14981 168.8
[M]- 286.15091 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe