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]+ 394.228926 195.9
[M+Na]+ 416.210868 201.0
[M-H]- 392.214374 195.9
[M+NH4]+ 411.255473 205.8
[M+K]+ 432.184808 191.8
[M+H-H2O]+ 376.218910 184.0
[M+HCOO]- 438.219851 203.2
[M+CH3COO]- 452.235501 201.7
[M+Na-2H]- 414.196316 195.6
[M]+ 393.22110142 190.0
[M]- 393.22219858 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.