CID 16076066

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

Structural Information

Molecular Formula
C34H30N4O2
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CCCNCC5=CC=CC=C5)C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C34H30N4O2/c35-22-25-14-18-28(19-15-25)33(39)34-38-31(29-10-4-5-11-32(29)40-34)21-30(37-38)27-16-12-24(13-17-27)9-6-20-36-23-26-7-2-1-3-8-26/h1-5,7-8,10-19,31,34,36H,6,9,20-21,23H2
InChIKey
UYQFZEDSJVMWLF-UHFFFAOYSA-N
Compound name
4-[2-[4-[3-(benzylamino)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

526.2369 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24418 232.7
[M+Na]+ 549.22612 239.7
[M-H]- 525.22962 239.0
[M+NH4]+ 544.27072 234.8
[M+K]+ 565.20006 226.8
[M+H-H2O]+ 509.23416 212.5
[M+HCOO]- 571.23510 242.5
[M+CH3COO]- 585.25075 235.9
[M+Na-2H]- 547.21157 230.4
[M]+ 526.23635 226.1
[M]- 526.23745 226.1
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.