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]+ 402.25398 203.4
[M+Na]+ 424.23592 207.0
[M-H]- 400.23942 209.5
[M+NH4]+ 419.28052 210.6
[M+K]+ 440.20986 202.6
[M+H-H2O]+ 384.24396 190.6
[M+HCOO]- 446.24490 213.1
[M+CH3COO]- 460.26055 209.1
[M+Na-2H]- 422.22137 204.3
[M]+ 401.24615 194.7
[M]- 401.24725 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.