CID 56843127

Ergoline-8-beta-butyramide, alpha-cyano-6-methyl-

Structural Information

Molecular Formula
C20H24N4O
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CCC(C#N)C(=O)N
InChI
InChI=1S/C20H24N4O/c1-24-11-12(5-6-13(9-21)20(22)25)7-16-15-3-2-4-17-19(15)14(10-23-17)8-18(16)24/h2-4,10,12-13,16,18,23H,5-8,11H2,1H3,(H2,22,25)/t12-,13?,16-,18-/m1/s1
InChIKey
BSANINPSAVRRBQ-QDEBQDCESA-N
Compound name
4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.195 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20228 184.4
[M+Na]+ 359.18422 192.4
[M-H]- 335.18772 183.4
[M+NH4]+ 354.22882 197.3
[M+K]+ 375.15816 182.3
[M+H-H2O]+ 319.19226 169.9
[M+HCOO]- 381.19320 192.7
[M+CH3COO]- 395.20885 190.7
[M+Na-2H]- 357.16967 184.0
[M]+ 336.19445 176.1
[M]- 336.19555 176.1
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.