CID 3069658

85008-87-3

Structural Information

Molecular Formula
C27H19N3
SMILES
C1=CC=C(C=C1)C2=NN(C3=C2C4=CC=CC=C4NC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C27H19N3/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/h1-18,28H
InChIKey
JCFSTMXHBLXIQC-UHFFFAOYSA-N
Compound name
3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1579 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16518 199.0
[M+Na]+ 408.14712 208.3
[M-H]- 384.15062 207.6
[M+NH4]+ 403.19172 209.5
[M+K]+ 424.12106 201.1
[M+H-H2O]+ 368.15516 188.5
[M+HCOO]- 430.15610 214.1
[M+CH3COO]- 444.17175 207.4
[M+Na-2H]- 406.13257 203.3
[M]+ 385.15735 195.1
[M]- 385.15845 195.1
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

patents stripe