CID 56843124

Ergoline-8-propanamide, alpha-cyano-n-(3-(dimethylamino)propyl)-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C24H33N5O
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)NCCCN(C)C
InChI
InChI=1S/C24H33N5O/c1-28(2)9-5-8-26-24(30)17(13-25)10-16-11-20-19-6-4-7-21-23(19)18(14-27-21)12-22(20)29(3)15-16/h4,6-7,14,16-17,20,22,27H,5,8-12,15H2,1-3H3,(H,26,30)/t16-,17?,20-,22-/m1/s1
InChIKey
KFWQZLOJEBGWKC-UCQBSIRWSA-N
Compound name
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyano-N-[3-(dimethylamino)propyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.26852 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.27580 202.3
[M+Na]+ 430.25774 207.6
[M-H]- 406.26124 202.0
[M+NH4]+ 425.30234 212.9
[M+K]+ 446.23168 198.7
[M+H-H2O]+ 390.26578 186.7
[M+HCOO]- 452.26672 211.1
[M+CH3COO]- 466.28237 241.9
[M+Na-2H]- 428.24319 201.0
[M]+ 407.26797 196.3
[M]- 407.26907 196.3
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.