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 191.5
[M+Na]+ 395.20937 195.9
[M-H]- 371.21287 195.1
[M+NH4]+ 390.25397 204.0
[M+K]+ 411.18331 187.3
[M+H-H2O]+ 355.21741 180.7
[M+HCOO]- 417.21835 202.6
[M+CH3COO]- 431.23400 198.6
[M+Na-2H]- 393.19482 192.3
[M]+ 372.21960 186.9
[M]- 372.22070 186.9
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.