CID 24837827

Ergoline-8-propanamide, alpha-cyano-2-formyl-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C20H22N4O2
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)C=O)CC(C#N)C(=O)N
InChI
InChI=1S/C20H22N4O2/c1-24-9-11(5-12(8-21)20(22)26)6-14-13-3-2-4-16-19(13)15(7-18(14)24)17(10-25)23-16/h2-4,10-12,14,18,23H,5-7,9H2,1H3,(H2,22,26)/t11-,12?,14?,18-/m1/s1
InChIKey
UBGXKHJTEMWAIQ-UAUJMCIKSA-N
Compound name
3-[(6aR,9S)-5-formyl-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

350.1743 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 187.6
[M+Na]+ 373.16352 196.3
[M-H]- 349.16702 186.8
[M+NH4]+ 368.20812 200.0
[M+K]+ 389.13746 186.6
[M+H-H2O]+ 333.17156 173.3
[M+HCOO]- 395.17250 196.1
[M+CH3COO]- 409.18815 193.9
[M+Na-2H]- 371.14897 186.6
[M]+ 350.17375 180.2
[M]- 350.17485 180.2
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.