CID 16076084

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

Structural Information

Molecular Formula
C33H34N4O2
SMILES
CN(CCCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N)C6CCCC6
InChI
InChI=1S/C33H34N4O2/c1-36(27-8-2-3-9-27)20-6-7-23-12-16-25(17-13-23)29-21-30-28-10-4-5-11-31(28)39-33(37(30)35-29)32(38)26-18-14-24(22-34)15-19-26/h4-5,10-19,27,30,33H,2-3,6-9,20-21H2,1H3
InChIKey
LTIXDGYSAMDNBY-UHFFFAOYSA-N
Compound name
4-[2-[4-[3-[cyclopentyl(methyl)amino]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

518.2682 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.27548 227.9
[M+Na]+ 541.25742 233.7
[M-H]- 517.26092 235.7
[M+NH4]+ 536.30202 232.7
[M+K]+ 557.23136 222.2
[M+H-H2O]+ 501.26546 209.2
[M+HCOO]- 563.26640 237.2
[M+CH3COO]- 577.28205 231.7
[M+Na-2H]- 539.24287 221.3
[M]+ 518.26765 220.9
[M]- 518.26875 220.9
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.