PubChemLite - Xtt tetrazolium (C22H18N7O13S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H17N7O13S2/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40)/p+1

InChIKey

CFBVWCHTNQHZLT-UHFFFAOYSA-O

Compound name

4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonic acid

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]+	653.04768	213.0
[M+Na]+	675.02962	224.9
[M-H]-	651.03312	214.6
[M+NH4]+	670.07422	220.5
[M+K]+	691.00356	213.0
[M+H-H2O]+	635.03766	202.3
[M+HCOO]-	697.03860	222.5
[M+CH3COO]-	711.05425	235.7
[M+Na-2H]-	673.01507	240.8
[M]+	652.03985	273.2
[M]-	652.04095	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.04768

213.0

[M+Na]+

675.02962

224.9

[M-H]-

651.03312

214.6

[M+NH4]+

670.07422

220.5

[M+K]+

691.00356

213.0

[M+H-H2O]+

635.03766

202.3

[M+HCOO]-

697.03860

222.5

[M+CH3COO]-

711.05425

235.7

[M+Na-2H]-

673.01507

240.8

[M]+

652.03985

273.2

[M]-

652.04095

273.2

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

Xtt tetrazolium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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