CID 24837831

Ergoline-8-propionamide, alpha-cyano-2-(1,3-dithiolan-2-yl)-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C22H26N4OS2
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)C5SCCS5)CC(C#N)C(=O)N
InChI
InChI=1S/C22H26N4OS2/c1-26-11-12(7-13(10-23)21(24)27)8-15-14-3-2-4-17-19(14)16(9-18(15)26)20(25-17)22-28-5-6-29-22/h2-4,12-13,15,18,22,25H,5-9,11H2,1H3,(H2,24,27)/t12-,13?,15?,18-/m1/s1
InChIKey
GKLGMAJDJQEUFF-BMTAHSHCSA-N
Compound name
3-[(6aR,9S)-5-(1,3-dithiolan-2-yl)-7-methyl-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

426.15482 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16210 204.3
[M+Na]+ 449.14404 213.3
[M-H]- 425.14754 206.4
[M+NH4]+ 444.18864 217.0
[M+K]+ 465.11798 203.3
[M+H-H2O]+ 409.15208 193.4
[M+HCOO]- 471.15302 203.0
[M+CH3COO]- 485.16867 209.6
[M+Na-2H]- 447.12949 199.6
[M]+ 426.15427 198.5
[M]- 426.15537 198.5
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.