CID 3058116

74627-32-0

Structural Information

Molecular Formula
C21H26N4O
SMILES
CCNC(=O)C(C[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C)C#N
InChI
InChI=1S/C21H26N4O/c1-3-23-21(26)14(10-22)7-13-8-17-16-5-4-6-18-20(16)15(11-24-18)9-19(17)25(2)12-13/h4-6,11,13-14,17,19,24H,3,7-9,12H2,1-2H3,(H,23,26)/t13-,14?,17?,19-/m1/s1
InChIKey
OMNRLINFHWZAMX-ZYJKQMMQSA-N
Compound name
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyano-N-ethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.21066 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21794 191.1
[M+Na]+ 373.19988 200.9
[M+NH4]+ 368.24448 195.0
[M+K]+ 389.17382 191.9
[M-H]- 349.20338 185.0
[M+Na-2H]- 371.18533 188.9
[M]+ 350.21011 189.7
[M]- 350.21121 189.7
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.