CID 16076081

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

Structural Information

Molecular Formula
C35H32N4O3
SMILES
CN(CCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N)CC6=CC=C(C=C6)OC
InChI
InChI=1S/C35H32N4O3/c1-38(23-26-11-17-29(41-2)18-12-26)20-19-24-7-13-27(14-8-24)31-21-32-30-5-3-4-6-33(30)42-35(39(32)37-31)34(40)28-15-9-25(22-36)10-16-28/h3-18,32,35H,19-21,23H2,1-2H3
InChIKey
UTACDPTXICMKTD-UHFFFAOYSA-N
Compound name
4-[2-[4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]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

556.24744 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.25472 240.6
[M+Na]+ 579.23666 247.4
[M-H]- 555.24016 248.2
[M+NH4]+ 574.28126 242.1
[M+K]+ 595.21060 236.6
[M+H-H2O]+ 539.24470 220.0
[M+HCOO]- 601.24564 250.5
[M+CH3COO]- 615.26129 243.8
[M+Na-2H]- 577.22211 236.6
[M]+ 556.24689 236.7
[M]- 556.24799 236.7
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.