PubChemLite - Nitroblue tetrazolium (C40H30N10O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=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-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	747.24228	264.8
[M+Na]+	769.22422	261.3
[M-H]-	745.22772	278.8
[M+NH4]+	764.26882	249.7
[M+K]+	785.19816	237.2
[M+H-H2O]+	729.23226	255.7
[M+HCOO]-	791.23320	273.3
[M+CH3COO]-	805.24885	256.4
[M+Na-2H]-	767.20967	272.8
[M]+	746.23445	258.6
[M]-	746.23555	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.24228

264.8

[M+Na]+

769.22422

261.3

[M-H]-

745.22772

278.8

[M+NH4]+

764.26882

249.7

[M+K]+

785.19816

237.2

[M+H-H2O]+

729.23226

255.7

[M+HCOO]-

791.23320

273.3

[M+CH3COO]-

805.24885

256.4

[M+Na-2H]-

767.20967

272.8

[M]+

746.23445

258.6

[M]-

746.23555

258.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nitroblue tetrazolium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe