CID 410271

1871-22-3

Structural Information

Molecular Formula
C40H32N8O2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=CC=CC=C4)C5=CC=CC=C5)OC)N6N=C(N=[N+]6C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C40H32N8O2/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34/h3-28H,1-2H3/q+2
InChIKey
IPHKOIQHBLKHPT-UHFFFAOYSA-N
Compound name
2-[4-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

77
References

11753
Patents

656.26483 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.27211 253.0
[M+Na]+ 679.25405 278.2
[M+NH4]+ 674.29865 258.9
[M+K]+ 695.22799 271.5
[M-H]- 655.25755 268.0
[M+Na-2H]- 677.23950 270.9
[M]+ 656.26428 261.9
[M]- 656.26538 261.9
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