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]+ 347.211776 185.1
[M+Na]+ 369.193718 188.3
[M-H]- 345.197224 189.8
[M+NH4]+ 364.238323 196.7
[M+K]+ 385.167658 181.0
[M+H-H2O]+ 329.201760 172.5
[M+HCOO]- 391.202701 194.0
[M+CH3COO]- 405.218351 191.9
[M+Na-2H]- 367.179166 187.1
[M]+ 346.20395142 176.4
[M]- 346.20504858 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.