CID 51633

Brn 4585391

Structural Information

Molecular Formula
C23H25FN4O
SMILES
C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
InChI
InChI=1S/C23H25FN4O/c24-17-7-5-16(6-8-17)23(29)25-9-10-27-11-12-28-15-22-20(13-18(28)14-27)19-3-1-2-4-21(19)26-22/h1-8,18,26H,9-15H2,(H,25,29)
InChIKey
QSRPHANIRVEEAC-UHFFFAOYSA-N
Compound name
4-fluoro-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.20123 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20851 192.3
[M+Na]+ 415.19045 197.9
[M-H]- 391.19395 194.0
[M+NH4]+ 410.23505 202.7
[M+K]+ 431.16439 189.2
[M+H-H2O]+ 375.19849 180.3
[M+HCOO]- 437.19943 202.8
[M+CH3COO]- 451.21508 198.9
[M+Na-2H]- 413.17590 194.1
[M]+ 392.20068 186.8
[M]- 392.20178 186.8
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.