CID 3044291

Rmi 60976

Structural Information

Molecular Formula
C27H26N2O2
SMILES
COC1=CC=C(C=C1)CN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C27H26N2O2/c1-31-22-12-10-20(11-13-22)19-28-14-16-29(17-15-28)26-18-21-6-2-3-7-23(21)27(30)25-9-5-4-8-24(25)26/h2-13,18H,14-17,19H2,1H3
InChIKey
XXSNVFAFMAXEJK-UHFFFAOYSA-N
Compound name
9-[4-[(4-methoxyphenyl)methyl]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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20671 205.6
[M+Na]+ 433.18865 212.3
[M-H]- 409.19215 214.6
[M+NH4]+ 428.23325 214.3
[M+K]+ 449.16259 208.9
[M+H-H2O]+ 393.19669 194.6
[M+HCOO]- 455.19763 220.4
[M+CH3COO]- 469.21328 213.3
[M+Na-2H]- 431.17410 208.3
[M]+ 410.19888 202.5
[M]- 410.19998 202.5
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.