CID 5279602

Dibenzyl(methyl)[?]

Structural Information

Molecular Formula
C26H22N6
SMILES
CC1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4CC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C26H22N6/c1-18-25-29-27-23(16-19-10-4-2-5-11-19)31(25)21-14-8-9-15-22(21)32-24(28-30-26(18)32)17-20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3
InChIKey
SQFUHRXDUWRZPG-UHFFFAOYSA-N
Compound name
3,11-dibenzyl-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.19058 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.19786 206.9
[M+Na]+ 441.17980 218.9
[M-H]- 417.18330 214.7
[M+NH4]+ 436.22440 215.2
[M+K]+ 457.15374 211.5
[M+H-H2O]+ 401.18784 193.3
[M+HCOO]- 463.18878 222.0
[M+CH3COO]- 477.20443 215.2
[M+Na-2H]- 439.16525 208.5
[M]+ 418.19003 208.3
[M]- 418.19113 208.3
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.