CID 215869

Brn 0896057

Structural Information

Molecular Formula
C23H26N2O
SMILES
C1C[C@@H]2C3=CC=CC=C3C[C@H]([C@H]1N4CCN(CC4)C5=CC=CC=C5)C2=O
InChI
InChI=1S/C23H26N2O/c26-23-20-10-11-22(21(23)16-17-6-4-5-9-19(17)20)25-14-12-24(13-15-25)18-7-2-1-3-8-18/h1-9,20-22H,10-16H2/t20-,21-,22+/m1/s1
InChIKey
AVOVUWSBNQIVFM-VSKRKVRLSA-N
Compound name
(1R,9R,10S)-10-(4-phenylpiperazin-1-yl)tricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.21178 185.1
[M+Na]+ 369.19372 188.3
[M-H]- 345.19722 189.8
[M+NH4]+ 364.23832 196.7
[M+K]+ 385.16766 181.0
[M+H-H2O]+ 329.20176 172.5
[M+HCOO]- 391.20270 194.0
[M+CH3COO]- 405.21835 191.9
[M+Na-2H]- 367.17917 187.1
[M]+ 346.20395 176.4
[M]- 346.20505 176.4
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.