CID 3044295

Rmi 60949

Structural Information

Molecular Formula
C27H26N2O
SMILES
C1CN(CCN1CCC2=CC=CC=C2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C27H26N2O/c30-27-23-11-5-4-10-22(23)20-26(24-12-6-7-13-25(24)27)29-18-16-28(17-19-29)15-14-21-8-2-1-3-9-21/h1-13,20H,14-19H2
InChIKey
ALJSBRMVQLPCMC-UHFFFAOYSA-N
Compound name
9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.2045 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.21178 201.8
[M+Na]+ 417.19372 207.9
[M-H]- 393.19722 210.4
[M+NH4]+ 412.23832 211.0
[M+K]+ 433.16766 203.5
[M+H-H2O]+ 377.20176 190.9
[M+HCOO]- 439.20270 216.6
[M+CH3COO]- 453.21835 209.5
[M+Na-2H]- 415.17917 205.2
[M]+ 394.20395 197.0
[M]- 394.20505 197.0
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.