CID 4051706

303094-48-6

Structural Information

Molecular Formula
C26H21BrFN5O
SMILES
CN(C)C1=CC=C(C=C1)C2C3=C(C4=C(O2)C=CC(=C4)F)NC5=NC=NN5C3C6=CC=C(C=C6)Br
InChI
InChI=1S/C26H21BrFN5O/c1-32(2)19-10-5-16(6-11-19)25-22-23(20-13-18(28)9-12-21(20)34-25)31-26-29-14-30-33(26)24(22)15-3-7-17(27)8-4-15/h3-14,24-25H,1-2H3,(H,29,30,31)
InChIKey
IUXVGYHKMXGOIP-UHFFFAOYSA-N
Compound name
4-[11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.0914 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.09868 223.6
[M+Na]+ 540.08062 230.1
[M+NH4]+ 535.12522 227.1
[M+K]+ 556.05456 228.2
[M-H]- 516.08412 228.1
[M+Na-2H]- 538.06607 225.3
[M]+ 517.09085 224.8
[M]- 517.09195 224.8
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.