CID 5705

Xtt tetrazolium

Structural Information

Molecular Formula
C22H18N7O13S2
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

compound 2d structure
2
Annotation Hits

252
References

2967
Patents

652.0404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.04768 217.7
[M+Na]+ 675.02962 224.8
[M+NH4]+ 670.07422 222.3
[M+K]+ 691.00356 223.7
[M-H]- 651.03312 216.3
[M+Na-2H]- 673.01507 239.5
[M]+ 652.03985 220.2
[M]- 652.04095 220.2
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