CID 494818

Nsc633478

Structural Information

Molecular Formula
C36H23F2N3O4
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5C6C(C42C7C5C(=O)N(C7=O)C8=CC=C(C=C8)F)C(=O)N(C6=O)C9=CC=C(C=C9)F
InChI
InChI=1S/C36H23F2N3O4/c37-19-10-14-21(15-11-19)39-32(42)28-25-18-26-24-8-4-5-9-27(24)41(23-6-2-1-3-7-23)36(26,30(28)34(39)44)31-29(25)33(43)40(35(31)45)22-16-12-20(38)13-17-22/h1-18,25,28-31H
InChIKey
CFZUZBDILNXKNI-UHFFFAOYSA-N
Compound name
14,19-bis(4-fluorophenyl)-2-phenyl-2,14,19-triazahexacyclo[9.5.5.01,9.03,8.012,16.017,21]henicosa-3,5,7,9-tetraene-13,15,18,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.16565 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.17293 228.2
[M+Na]+ 622.15487 234.9
[M-H]- 598.15837 237.9
[M+NH4]+ 617.19947 238.1
[M+K]+ 638.12881 226.0
[M+H-H2O]+ 582.16291 212.8
[M+HCOO]- 644.16385 231.8
[M+CH3COO]- 658.17950 232.9
[M+Na-2H]- 620.14032 219.8
[M]+ 599.16510 228.5
[M]- 599.16620 228.5
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.