CID 3069655

1,3a,8,12b-tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine

Structural Information

Molecular Formula
C27H21N3
SMILES
C1=CC=C(C=C1)C2=NN(C3C2C4=CC=CC=C4NC5=CC=CC=C35)C6=CC=CC=C6
InChI
InChI=1S/C27H21N3/c1-3-11-19(12-4-1)26-25-21-15-7-9-17-23(21)28-24-18-10-8-16-22(24)27(25)30(29-26)20-13-5-2-6-14-20/h1-18,25,27-28H
InChIKey
QRRLOHLTSQNEFY-UHFFFAOYSA-N
Compound name
3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.17355 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18083 201.2
[M+Na]+ 410.16277 217.6
[M+NH4]+ 405.20737 210.1
[M+K]+ 426.13671 208.9
[M-H]- 386.16627 208.2
[M+Na-2H]- 408.14822 210.0
[M]+ 387.17300 206.0
[M]- 387.17410 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.