CID 42076

Rmi 61001

Structural Information

Molecular Formula
C27H26N2O
SMILES
CC1=CC=CC=C1CN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C27H26N2O/c1-20-8-2-3-10-22(20)19-28-14-16-29(17-15-28)26-18-21-9-4-5-11-23(21)27(30)25-13-7-6-12-24(25)26/h2-13,18H,14-17,19H2,1H3
InChIKey
CDPKJIZHGBOFAR-UHFFFAOYSA-N
Compound name
9-[4-[(2-methylphenyl)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

394.2045 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.21178 202.5
[M+Na]+ 417.19372 209.5
[M-H]- 393.19722 211.5
[M+NH4]+ 412.23832 212.0
[M+K]+ 433.16766 205.2
[M+H-H2O]+ 377.20176 191.7
[M+HCOO]- 439.20270 217.2
[M+CH3COO]- 453.21835 210.5
[M+Na-2H]- 415.17917 205.2
[M]+ 394.20395 198.2
[M]- 394.20505 198.2
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.