CID 170844

50484-98-5

Structural Information

Molecular Formula
C21H26BrN3O
SMILES
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=C(N(C4=CC=CC(=C34)C2=C1)C)Br)C
InChI
InChI=1S/C21H26BrN3O/c1-5-25(6-2)21(26)13-10-15-14-8-7-9-17-19(14)16(20(22)24(17)4)11-18(15)23(3)12-13/h7-10,13,18H,5-6,11-12H2,1-4H3/t13-,18-/m1/s1
InChIKey
KLMFUBCMJSPRPY-FZKQIMNGSA-N
Compound name
(6aR,9R)-5-bromo-N,N-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

415.12592 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13320 197.9
[M+Na]+ 438.11514 208.4
[M-H]- 414.11864 204.3
[M+NH4]+ 433.15974 215.4
[M+K]+ 454.08908 196.4
[M+H-H2O]+ 398.12318 195.4
[M+HCOO]- 460.12412 211.3
[M+CH3COO]- 474.13977 208.8
[M+Na-2H]- 436.10059 199.0
[M]+ 415.12537 219.5
[M]- 415.12647 219.5
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

patents stripe