CID 6447529

Brn 4578938

Structural Information

Molecular Formula
C25H28FN3
SMILES
C/C(=C/CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3)/C5=CC=C(C=C5)F
InChI
InChI=1S/C25H28FN3/c1-18(19-8-10-20(26)11-9-19)5-4-12-28-13-14-29-17-25-23(15-21(29)16-28)22-6-2-3-7-24(22)27-25/h2-3,5-11,21,27H,4,12-17H2,1H3/b18-5-
InChIKey
WOPGWGDWHFZALK-DVZOWYKESA-N
Compound name
6-[(Z)-4-(4-fluorophenyl)pent-3-enyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.2267 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.23398 197.9
[M+Na]+ 412.21592 203.5
[M-H]- 388.21942 199.1
[M+NH4]+ 407.26052 208.7
[M+K]+ 428.18986 193.5
[M+H-H2O]+ 372.22396 185.4
[M+HCOO]- 434.22490 206.3
[M+CH3COO]- 448.24055 204.0
[M+Na-2H]- 410.20137 197.0
[M]+ 389.22615 191.8
[M]- 389.22725 191.8
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.