CID 3086990

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

Structural Information

Molecular Formula
C25H28N2O
SMILES
C1CN(C[C@H]2[C@H]1CC3=C(C2)C4=CC=CC=C4N3)CCCC(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H28N2O/c28-25(18-7-2-1-3-8-18)11-6-13-27-14-12-19-16-24-22(15-20(19)17-27)21-9-4-5-10-23(21)26-24/h1-5,7-10,19-20,26H,6,11-17H2/t19-,20+/m1/s1
InChIKey
CLRJKJFVSYMNHI-UXHICEINSA-N
Compound name
4-[(4aR,11aR)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.22015 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.22743 193.8
[M+Na]+ 395.20937 207.9
[M+NH4]+ 390.25397 203.0
[M+K]+ 411.18331 199.5
[M-H]- 371.21287 198.6
[M+Na-2H]- 393.19482 198.8
[M]+ 372.21960 197.2
[M]- 372.22070 197.2
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.