CID 16076064

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

Structural Information

Molecular Formula
C32H35N5O2
SMILES
CN(C)CCN(C)CCCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C32H35N5O2/c1-35(2)19-20-36(3)18-6-7-23-10-14-25(15-11-23)28-21-29-27-8-4-5-9-30(27)39-32(37(29)34-28)31(38)26-16-12-24(22-33)13-17-26/h4-5,8-17,29,32H,6-7,18-21H2,1-3H3
InChIKey
DUUUEIPZNDDKEP-UHFFFAOYSA-N
Compound name
4-[2-[4-[3-[2-(dimethylamino)ethyl-methylamino]propyl]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

521.27905 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.28633 232.5
[M+Na]+ 544.26827 238.0
[M-H]- 520.27177 238.9
[M+NH4]+ 539.31287 236.2
[M+K]+ 560.24221 229.3
[M+H-H2O]+ 504.27631 212.8
[M+HCOO]- 566.27725 243.8
[M+CH3COO]- 580.29290 236.3
[M+Na-2H]- 542.25372 229.1
[M]+ 521.27850 229.5
[M]- 521.27960 229.5
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.