CID 131884482

Bj07q17aen

Structural Information

Molecular Formula
C21H24N4O
SMILES
C=CCN1C[C@@H](C[C@H]2[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-UPFHGQHHSA-N
Compound name
3-[(6aR,9S,10aR)-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]+ 349.20228 188.6
[M+Na]+ 371.18422 196.4
[M-H]- 347.18772 187.3
[M+NH4]+ 366.22882 200.9
[M+K]+ 387.15816 185.6
[M+H-H2O]+ 331.19226 173.9
[M+HCOO]- 393.19320 196.7
[M+CH3COO]- 407.20885 194.4
[M+Na-2H]- 369.16967 187.6
[M]+ 348.19445 179.9
[M]- 348.19555 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.