CID 90060

Einecs 245-567-7

Structural Information

Molecular Formula
C40H34N8O2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3C(=NN(N3)C4=CC=CC=C4)C5=CC=CC=C5)OC)N6C(=NN(N6)C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C40H34N8O2/c1-49-37-27-31(23-25-35(37)45-39(29-15-7-3-8-16-29)41-47(43-45)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)46-40(30-17-9-4-10-18-30)42-48(44-46)34-21-13-6-14-22-34/h3-28,43-44H,1-2H3
InChIKey
HPQZHRVFWDLPEY-UHFFFAOYSA-N
Compound name
1-[4-[4-(3,5-diphenyl-2H-tetrazol-1-yl)-3-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyl-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.28046 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.28774 246.1
[M+Na]+ 681.26968 249.9
[M-H]- 657.27318 257.9
[M+NH4]+ 676.31428 235.6
[M+K]+ 697.24362 237.2
[M+H-H2O]+ 641.27772 227.8
[M+HCOO]- 703.27866 252.0
[M+CH3COO]- 717.29431 247.1
[M+Na-2H]- 679.25513 239.7
[M]+ 658.27991 241.5
[M]- 658.28101 241.5
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.