CID 42075

Rmi 61222

Structural Information

Molecular Formula
C26H31N3O
SMILES
C1CCN(CC1)CCN2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53
InChI
InChI=1S/C26H31N3O/c30-26-22-9-3-2-8-21(22)20-25(23-10-4-5-11-24(23)26)29-18-16-28(17-19-29)15-14-27-12-6-1-7-13-27/h2-5,8-11,20H,1,6-7,12-19H2
InChIKey
ATGDXSJVBOFPPN-UHFFFAOYSA-N
Compound name
9-[4-(2-piperidin-1-ylethyl)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

401.2467 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.253976 203.4
[M+Na]+ 424.235918 207.0
[M-H]- 400.239424 209.5
[M+NH4]+ 419.280523 210.6
[M+K]+ 440.209858 202.6
[M+H-H2O]+ 384.243960 190.6
[M+HCOO]- 446.244901 213.1
[M+CH3COO]- 460.260551 209.1
[M+Na-2H]- 422.221366 204.3
[M]+ 401.24615142 194.7
[M]- 401.24724858 194.7
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.