CID 13538540

97634-06-5

Structural Information

Molecular Formula
C28H28N6O
SMILES
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=NC5=CC=CC=C5C(=C4)C6=CC=CC=C6
InChI
InChI=1S/C28H28N6O/c35-28-33-15-7-6-13-26(33)30-34(28)16-8-14-31-17-19-32(20-18-31)27-21-24(22-9-2-1-3-10-22)23-11-4-5-12-25(23)29-27/h1-7,9-13,15,21H,8,14,16-20H2
InChIKey
WJYROFYQXFTORZ-UHFFFAOYSA-N
Compound name
2-[3-[4-(4-phenylquinolin-2-yl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.23245 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.23973 217.6
[M+Na]+ 487.22167 224.9
[M-H]- 463.22517 223.2
[M+NH4]+ 482.26627 219.8
[M+K]+ 503.19561 213.9
[M+H-H2O]+ 447.22971 201.1
[M+HCOO]- 509.23065 227.9
[M+CH3COO]- 523.24630 222.7
[M+Na-2H]- 485.20712 218.6
[M]+ 464.23190 215.8
[M]- 464.23300 215.8
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.