CID 3044294

Rmi 60955

Structural Information

Molecular Formula
C27H26N2O2
SMILES
C1CN(CCN1CC(C2=CC=CC=C2)O)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C27H26N2O2/c30-26(20-8-2-1-3-9-20)19-28-14-16-29(17-15-28)25-18-21-10-4-5-11-22(21)27(31)24-13-7-6-12-23(24)25/h1-13,18,26,30H,14-17,19H2
InChIKey
UVLMBRDFBLXTQF-UHFFFAOYSA-N
Compound name
9-[4-(2-hydroxy-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

410.19943 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20671 203.4
[M+Na]+ 433.18865 208.6
[M-H]- 409.19215 211.0
[M+NH4]+ 428.23325 211.2
[M+K]+ 449.16259 205.1
[M+H-H2O]+ 393.19669 193.0
[M+HCOO]- 455.19763 216.1
[M+CH3COO]- 469.21328 210.3
[M+Na-2H]- 431.17410 205.8
[M]+ 410.19888 197.9
[M]- 410.19998 197.9
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.