CID 16076074

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

Structural Information

Molecular Formula
C36H34N4O3
SMILES
CN(CCCC1=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/C36H34N4O3/c1-39(24-27-13-19-30(42-2)20-14-27)21-5-6-25-9-15-28(16-10-25)32-22-33-31-7-3-4-8-34(31)43-36(40(33)38-32)35(41)29-17-11-26(23-37)12-18-29/h3-4,7-20,33,36H,5-6,21-22,24H2,1-2H3
InChIKey
LTMALGONRZFTNU-UHFFFAOYSA-N
Compound name
4-[2-[4-[3-[(4-methoxyphenyl)methyl-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

570.26306 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.27034 244.2
[M+Na]+ 593.25228 250.6
[M-H]- 569.25578 251.6
[M+NH4]+ 588.29688 245.1
[M+K]+ 609.22622 239.6
[M+H-H2O]+ 553.26032 223.4
[M+HCOO]- 615.26126 253.7
[M+CH3COO]- 629.27691 247.0
[M+Na-2H]- 591.23773 239.8
[M]+ 570.26251 240.4
[M]- 570.26361 240.4
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.