CID 16077083

4-[5-(4-bromobenzoyl)-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-[3-(dimethylamino)propyl]benzamide

Structural Information

Molecular Formula
C29H29BrN4O3
SMILES
CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C29H29BrN4O3/c1-33(2)17-5-16-31-28(36)21-10-8-19(9-11-21)24-18-25-23-6-3-4-7-26(23)37-29(34(25)32-24)27(35)20-12-14-22(30)15-13-20/h3-4,6-15,25,29H,5,16-18H2,1-2H3,(H,31,36)
InChIKey
WHXHEOSJVKGQIO-UHFFFAOYSA-N
Compound name
4-[5-(4-bromobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-[3-(dimethylamino)propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1423 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.14958 231.1
[M+Na]+ 583.13152 236.4
[M-H]- 559.13502 242.5
[M+NH4]+ 578.17612 238.1
[M+K]+ 599.10546 225.9
[M+H-H2O]+ 543.13956 225.7
[M+HCOO]- 605.14050 243.9
[M+CH3COO]- 619.15615 238.5
[M+Na-2H]- 581.11697 230.4
[M]+ 560.14175 250.5
[M]- 560.14285 250.5
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.