CID 3009653

Methyl (6r,9as)-11-bromo-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1h-naphtho[2,1-e]indole-6-carboxylate

Structural Information

Molecular Formula
C20H24BrNO2
SMILES
C[C@]12CCC[C@@](C1CCC3=C4C=CNC4=C(C=C23)Br)(C)C(=O)OC
InChI
InChI=1S/C20H24BrNO2/c1-19-8-4-9-20(2,18(23)24-3)16(19)6-5-12-13-7-10-22-17(13)15(21)11-14(12)19/h7,10-11,16,22H,4-6,8-9H2,1-3H3/t16?,19-,20-/m1/s1
InChIKey
VDBYTDQSVJPJIX-ODFWGIBRSA-N
Compound name
methyl (6R,9aS)-11-bromo-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[2,1-e]indole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.09903 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10631 188.9
[M+Na]+ 412.08825 200.0
[M-H]- 388.09175 194.8
[M+NH4]+ 407.13285 211.0
[M+K]+ 428.06219 187.2
[M+H-H2O]+ 372.09629 188.5
[M+HCOO]- 434.09723 200.1
[M+CH3COO]- 448.11288 200.2
[M+Na-2H]- 410.07370 192.5
[M]+ 389.09848 206.3
[M]- 389.09958 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.