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

4188
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 298.9
[M+Na]+ 1029.1323 316.4
[M-H]- 1005.1358 306.4
[M+NH4]+ 1024.1769 307.8
[M+K]+ 1045.1062 300.4
[M+H-H2O]+ 989.14033 284.0
[M+HCOO]- 1051.1413 307.9
[M+CH3COO]- 1065.1569 309.6
[M+Na-2H]- 1027.1177 322.7
[M]+ 1006.1425 349.4
[M]- 1006.1436 349.4
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