CID 3058119

Dtxsid60996137

Structural Information

Molecular Formula
C21H24N4O
SMILES
C=CCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N
InChI
InChI=1S/C21H24N4O/c1-2-6-25-12-13(7-14(10-22)21(23)26)8-17-16-4-3-5-18-20(16)15(11-24-18)9-19(17)25/h2-5,11,13-14,17,19,24H,1,6-9,12H2,(H2,23,26)/t13-,14?,17?,19-/m1/s1
InChIKey
LKCZEQOKRXYVFB-ZYJKQMMQSA-N
Compound name
3-[(6aR,9S)-7-prop-2-enyl-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

348.195 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.202276 188.6
[M+Na]+ 371.184218 196.4
[M-H]- 347.187724 187.3
[M+NH4]+ 366.228823 200.9
[M+K]+ 387.158158 185.6
[M+H-H2O]+ 331.192260 173.9
[M+HCOO]- 393.193201 196.7
[M+CH3COO]- 407.208851 194.4
[M+Na-2H]- 369.169666 187.6
[M]+ 348.19445142 179.9
[M]- 348.19554858 179.9
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.