CID 3086992

1-butanone, 4-(9-fluoro-1,3,4,4a,5,6,11,11a-octahydro-2h-pyrido(4,3-b)carbazol-2-yl)-1-(4-fluorophenyl)-, trans-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C25H26F2N2O
SMILES
C1CN(C[C@H]2[C@H]1CC3=C(C2)C4=C(N3)C=CC(=C4)F)CCCC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C25H26F2N2O/c26-19-5-3-16(4-6-19)25(30)2-1-10-29-11-9-17-13-24-21(12-18(17)15-29)22-14-20(27)7-8-23(22)28-24/h3-8,14,17-18,28H,1-2,9-13,15H2/t17-,18+/m1/s1
InChIKey
FOBGCTARJDEYSD-MSOLQXFVSA-N
Compound name
4-[(4aR,11aR)-9-fluoro-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.20132 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20860 200.8
[M+Na]+ 431.19054 212.9
[M+NH4]+ 426.23514 207.9
[M+K]+ 447.16448 205.3
[M-H]- 407.19404 202.3
[M+Na-2H]- 429.17599 203.4
[M]+ 408.20077 202.8
[M]- 408.20187 202.8
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.