CID 3088104

Fce 21643

Structural Information

Molecular Formula
C18H20N4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C5=CC=NN5
InChI
InChI=1S/C18H20N4/c1-22-10-12(15-5-6-20-21-15)7-14-13-3-2-4-16-18(13)11(9-19-16)8-17(14)22/h2-6,9,12,14,17,19H,7-8,10H2,1H3,(H,20,21)/t12-,14?,17-/m1/s1
InChIKey
NRLZOXBFNXPDKJ-ZYFOBHMOSA-N
Compound name
(6aR,9R)-7-methyl-9-(1H-pyrazol-5-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

292.1688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17608 169.3
[M+Na]+ 315.15802 177.7
[M-H]- 291.16152 170.5
[M+NH4]+ 310.20262 184.9
[M+K]+ 331.13196 169.6
[M+H-H2O]+ 275.16606 159.8
[M+HCOO]- 337.16700 180.7
[M+CH3COO]- 351.18265 178.4
[M+Na-2H]- 313.14347 170.8
[M]+ 292.16825 165.5
[M]- 292.16935 165.5
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

patents stripe