CID 3055564

Brn 4723162

Structural Information

Molecular Formula
C25H30FN3O
SMILES
CC(CCCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3)(C5=CC=C(C=C5)F)O
InChI
InChI=1S/C25H30FN3O/c1-25(30,18-7-9-19(26)10-8-18)11-4-12-28-13-14-29-17-24-22(15-20(29)16-28)21-5-2-3-6-23(21)27-24/h2-3,5-10,20,27,30H,4,11-17H2,1H3
InChIKey
KUFWFEZQZIAONF-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-5-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)pentan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.2373 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.24458 202.7
[M+Na]+ 430.22652 208.0
[M-H]- 406.23002 202.8
[M+NH4]+ 425.27112 212.3
[M+K]+ 446.20046 198.7
[M+H-H2O]+ 390.23456 191.1
[M+HCOO]- 452.23550 209.0
[M+CH3COO]- 466.25115 208.2
[M+Na-2H]- 428.21197 203.8
[M]+ 407.23675 197.3
[M]- 407.23785 197.3
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.