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 187.7
[M+Na]+ 373.19988 195.3
[M-H]- 349.20338 186.9
[M+NH4]+ 368.24448 200.3
[M+K]+ 389.17382 185.3
[M+H-H2O]+ 333.20792 172.9
[M+HCOO]- 395.20886 196.3
[M+CH3COO]- 409.22451 193.8
[M+Na-2H]- 371.18533 187.7
[M]+ 350.21011 180.4
[M]- 350.21121 180.4
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.