CID 16076073

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

Structural Information

Molecular Formula
C33H29N5O2
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CCCNCC5=CC=NC=C5)C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C33H29N5O2/c34-21-24-9-13-27(14-10-24)32(39)33-38-30(28-5-1-2-6-31(28)40-33)20-29(37-38)26-11-7-23(8-12-26)4-3-17-36-22-25-15-18-35-19-16-25/h1-2,5-16,18-19,30,33,36H,3-4,17,20,22H2
InChIKey
MESITYZWEBGNHK-UHFFFAOYSA-N
Compound name
4-[2-[4-[3-(pyridin-4-ylmethylamino)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

527.2321 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.23938 229.6
[M+Na]+ 550.22132 236.4
[M-H]- 526.22482 234.6
[M+NH4]+ 545.26592 230.2
[M+K]+ 566.19526 223.8
[M+H-H2O]+ 510.22936 208.5
[M+HCOO]- 572.23030 238.3
[M+CH3COO]- 586.24595 232.4
[M+Na-2H]- 548.20677 227.9
[M]+ 527.23155 222.9
[M]- 527.23265 222.9
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.