CID 16077084

4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-n-[(3-fluorophenyl)methyl]benzamide

Structural Information

Molecular Formula
C31H23F2N3O3
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)C(=O)NCC5=CC(=CC=C5)F)C(=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C31H23F2N3O3/c32-23-14-12-21(13-15-23)29(37)31-36-27(25-6-1-2-7-28(25)39-31)17-26(35-36)20-8-10-22(11-9-20)30(38)34-18-19-4-3-5-24(33)16-19/h1-16,27,31H,17-18H2,(H,34,38)
InChIKey
XTKKDERUPCRCGG-UHFFFAOYSA-N
Compound name
4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-[(3-fluorophenyl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1708 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17808 227.1
[M+Na]+ 546.16002 232.8
[M-H]- 522.16352 236.3
[M+NH4]+ 541.20462 230.6
[M+K]+ 562.13396 225.6
[M+H-H2O]+ 506.16806 212.1
[M+HCOO]- 568.16900 238.7
[M+CH3COO]- 582.18465 232.6
[M+Na-2H]- 544.14547 224.6
[M]+ 523.17025 224.4
[M]- 523.17135 224.4
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.