CID 9282

Nitroblue tetrazolium

Structural Information

Molecular Formula
C40H30N10O6
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)N6N=C(N=[N+]6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8
InChI
InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2
InChIKey
JPXMTWWFLBLUCD-UHFFFAOYSA-N
Compound name
2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-3-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2326
References

28924
Patents

746.235 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.24228 267.8
[M+Na]+ 769.22422 289.3
[M+NH4]+ 764.26882 270.7
[M+K]+ 785.19816 289.0
[M-H]- 745.22772 282.8
[M+Na-2H]- 767.20967 281.4
[M]+ 746.23445 275.5
[M]- 746.23555 275.5
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

patents stripe