CID 16076076

4-[2-[4-[4-[cyclopentyl(methyl)amino]butyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

Molecular Formula
C34H36N4O2
SMILES
CN(CCCCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N)C6CCCC6
InChI
InChI=1S/C34H36N4O2/c1-37(28-9-2-3-10-28)21-7-6-8-24-13-17-26(18-14-24)30-22-31-29-11-4-5-12-32(29)40-34(38(31)36-30)33(39)27-19-15-25(23-35)16-20-27/h4-5,11-20,28,31,34H,2-3,6-10,21-22H2,1H3
InChIKey
AUSKSOUWGDKCGV-UHFFFAOYSA-N
Compound name
4-[2-[4-[4-[cyclopentyl(methyl)amino]butyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2838 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.29108 231.5
[M+Na]+ 555.27302 236.8
[M-H]- 531.27652 239.1
[M+NH4]+ 550.31762 235.8
[M+K]+ 571.24696 225.2
[M+H-H2O]+ 515.28106 212.6
[M+HCOO]- 577.28200 240.4
[M+CH3COO]- 591.29765 234.9
[M+Na-2H]- 553.25847 224.4
[M]+ 532.28325 224.7
[M]- 532.28435 224.7
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.