CID 3086988

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

Structural Information

Molecular Formula
C25H27FN2O
SMILES
C1CN(C[C@@H]2[C@H]1CC3=C(C2)C4=CC=CC=C4N3)CCCC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C25H27FN2O/c26-20-9-7-17(8-10-20)25(29)6-3-12-28-13-11-18-15-24-22(14-19(18)16-28)21-4-1-2-5-23(21)27-24/h1-2,4-5,7-10,18-19,27H,3,6,11-16H2/t18-,19-/m1/s1
InChIKey
NQGSVGDZGYYRHU-RTBURBONSA-N
Compound name
4-[(4aR,11aS)-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

390.21075 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21803 197.9
[M+Na]+ 413.19997 211.2
[M+NH4]+ 408.24457 206.2
[M+K]+ 429.17391 203.1
[M-H]- 389.20347 201.2
[M+Na-2H]- 411.18542 201.8
[M]+ 390.21020 200.7
[M]- 390.21130 200.7
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.