CID 16077081

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

Structural Information

Molecular Formula
C31H25BrN4O3
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)C(=O)NCCC5=CC=CC=N5)C(=O)C6=CC=C(C=C6)Br
InChI
InChI=1S/C31H25BrN4O3/c32-23-14-12-21(13-15-23)29(37)31-36-27(25-6-1-2-7-28(25)39-31)19-26(35-36)20-8-10-22(11-9-20)30(38)34-18-16-24-5-3-4-17-33-24/h1-15,17,27,31H,16,18-19H2,(H,34,38)
InChIKey
YHSLHGGONCZUGN-UHFFFAOYSA-N
Compound name
4-[5-(4-bromobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-(2-pyridin-2-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.111 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.11828 233.6
[M+Na]+ 603.10022 239.5
[M-H]- 579.10372 245.4
[M+NH4]+ 598.14482 237.5
[M+K]+ 619.07416 227.9
[M+H-H2O]+ 563.10826 227.4
[M+HCOO]- 625.10920 244.0
[M+CH3COO]- 639.12485 240.1
[M+Na-2H]- 601.08567 233.6
[M]+ 580.11045 250.6
[M]- 580.11155 250.6
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.