CID 3059824

Brn 4585386

Structural Information

Molecular Formula
C23H24FN3O2
SMILES
C1CN2CC3=C(CC2CN1CCOC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
InChI
InChI=1S/C23H24FN3O2/c24-17-7-5-16(6-8-17)23(28)29-12-11-26-9-10-27-15-22-20(13-18(27)14-26)19-3-1-2-4-21(19)25-22/h1-8,18,25H,9-15H2
InChIKey
OCOSLRIVXWWTDJ-UHFFFAOYSA-N
Compound name
2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.18524 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.19252 194.3
[M+Na]+ 416.17446 200.4
[M-H]- 392.17796 196.0
[M+NH4]+ 411.21906 204.8
[M+K]+ 432.14840 192.3
[M+H-H2O]+ 376.18250 182.1
[M+HCOO]- 438.18344 203.8
[M+CH3COO]- 452.19909 201.1
[M+Na-2H]- 414.15991 195.0
[M]+ 393.18469 190.5
[M]- 393.18579 190.5
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.