CID 24837835

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

Structural Information

Molecular Formula
C25H26N4OS
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)SC5=CC=CC=C5)CC(C#N)C(=O)N
InChI
InChI=1S/C25H26N4OS/c1-29-14-15(10-16(13-26)24(27)30)11-19-18-8-5-9-21-23(18)20(12-22(19)29)25(28-21)31-17-6-3-2-4-7-17/h2-9,15-16,19,22,28H,10-12,14H2,1H3,(H2,27,30)/t15-,16?,19?,22-/m1/s1
InChIKey
QURQFOJIJKYIDF-YQPXOLGRSA-N
Compound name
3-[(6aR,9S)-7-methyl-5-phenylsulfanyl-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

430.18274 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19002 209.2
[M+Na]+ 453.17196 217.8
[M-H]- 429.17546 210.7
[M+NH4]+ 448.21656 219.1
[M+K]+ 469.14590 206.2
[M+H-H2O]+ 413.18000 194.8
[M+HCOO]- 475.18094 212.7
[M+CH3COO]- 489.19659 214.0
[M+Na-2H]- 451.15741 206.8
[M]+ 430.18219 203.2
[M]- 430.18329 203.2
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

No patent data available for this compound.