CID 219006

Brn 0631316

Structural Information

Molecular Formula
C24H28FN3O
SMILES
C1CN2CC3=C(CC2CN1CCCC(C4=CC=C(C=C4)F)O)C5=CC=CC=C5N3
InChI
InChI=1S/C24H28FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,24,26,29H,3,6,11-16H2
InChIKey
JMVWLBXXTJHCFV-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.22165 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.22893 195.9
[M+Na]+ 416.21087 201.0
[M-H]- 392.21437 195.9
[M+NH4]+ 411.25547 205.8
[M+K]+ 432.18481 191.8
[M+H-H2O]+ 376.21891 184.0
[M+HCOO]- 438.21985 203.2
[M+CH3COO]- 452.23550 201.7
[M+Na-2H]- 414.19632 195.6
[M]+ 393.22110 190.0
[M]- 393.22220 190.0
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.