CID 166099

70161-18-1

Structural Information

Molecular Formula
C47H38N6O12S4
SMILES
CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=C3C=CC=C4S(=O)(=O)O)N)C5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC=C6N=NC7=C(C=CC8=C7C=CC=C8S(=O)(=O)O)N
InChI
InChI=1S/C47H38N6O12S4/c1-47(2,29-17-21-31(22-18-29)64-68(60,61)43-13-5-3-11-39(43)50-52-45-35-9-7-15-41(66(54,55)56)33(35)25-27-37(45)48)30-19-23-32(24-20-30)65-69(62,63)44-14-6-4-12-40(44)51-53-46-36-10-8-16-42(67(57,58)59)34(36)26-28-38(46)49/h3-28H,48-49H2,1-2H3,(H,54,55,56)(H,57,58,59)
InChIKey
ZDCXYEODRRCUKE-UHFFFAOYSA-N
Compound name
6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4187
Patents

1006.14307 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.1503 286.8
[M+Na]+ 1029.1323 294.7
[M+NH4]+ 1024.1769 292.2
[M+K]+ 1045.1062 292.1
[M-H]- 1005.1358 288.1
[M+Na-2H]- 1027.1177 312.0
[M]+ 1006.1425 291.1
[M]- 1006.1436 291.1
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