CID 24837834

Ergoline-8-propionamide, alpha-cyano-6-methyl-2-(methylthio)-, (8-beta)-

Structural Information

Molecular Formula
C20H24N4OS
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)SC)CC(C#N)C(=O)N
InChI
InChI=1S/C20H24N4OS/c1-24-10-11(6-12(9-21)19(22)25)7-14-13-4-3-5-16-18(13)15(8-17(14)24)20(23-16)26-2/h3-5,11-12,14,17,23H,6-8,10H2,1-2H3,(H2,22,25)/t11-,12?,14?,17-/m1/s1
InChIKey
VSHPBUBIILYPDE-NQLFFAADSA-N
Compound name
3-[(6aR,9S)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.16708 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17436 192.5
[M+Na]+ 391.15630 201.6
[M-H]- 367.15980 192.2
[M+NH4]+ 386.20090 205.4
[M+K]+ 407.13024 192.3
[M+H-H2O]+ 351.16434 179.6
[M+HCOO]- 413.16528 196.4
[M+CH3COO]- 427.18093 198.7
[M+Na-2H]- 389.14175 190.4
[M]+ 368.16653 187.5
[M]- 368.16763 187.5
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.