CID 5274125

Schembl15996417

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CC(=O)OC[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C18H22N2O2/c1-11(21)22-10-12-6-15-14-4-3-5-16-18(14)13(8-19-16)7-17(15)20(2)9-12/h3-5,8,12,15,17,19H,6-7,9-10H2,1-2H3/t12-,15-,17-/m1/s1
InChIKey
PTSNJISFSNIKMW-SRCQZFHVSA-N
Compound name
[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.16812 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 171.5
[M+Na]+ 321.15734 178.7
[M-H]- 297.16084 172.6
[M+NH4]+ 316.20194 188.6
[M+K]+ 337.13128 173.1
[M+H-H2O]+ 281.16538 163.5
[M+HCOO]- 343.16632 184.1
[M+CH3COO]- 357.18197 181.1
[M+Na-2H]- 319.14279 173.9
[M]+ 298.16757 171.2
[M]- 298.16867 171.2
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.