CID 3068056

Alpha-cyano-6-(cyclopropylmethyl)ergoline-8-propionamide

Structural Information

Molecular Formula
C22H26N4O
SMILES
C1CC1CN2C[C@@H](CC3[C@H]2CC4=CNC5=CC=CC3=C45)CC(C#N)C(=O)N
InChI
InChI=1S/C22H26N4O/c23-9-15(22(24)27)6-14-7-18-17-2-1-3-19-21(17)16(10-25-19)8-20(18)26(12-14)11-13-4-5-13/h1-3,10,13-15,18,20,25H,4-8,11-12H2,(H2,24,27)/t14-,15?,18?,20-/m1/s1
InChIKey
OZDFQZGEYXWSRX-LDTOYTENSA-N
Compound name
3-[(6aR,9S)-7-(cyclopropylmethyl)-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

362.21066 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21794 185.8
[M+Na]+ 385.19988 199.1
[M-H]- 361.20338 189.2
[M+NH4]+ 380.24448 195.1
[M+K]+ 401.17382 184.4
[M+H-H2O]+ 345.20792 174.3
[M+HCOO]- 407.20886 195.7
[M+CH3COO]- 421.22451 193.2
[M+Na-2H]- 383.18533 186.6
[M]+ 362.21011 181.2
[M]- 362.21121 181.2
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.