CID 135801436

52333-30-9

Structural Information

Molecular Formula
C47H38N6O14S4
SMILES
CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)C5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC=C6N=NC7=C(C=CC8=CC(=CC(=C87)O)S(=O)(=O)O)N
InChI
InChI=1S/C47H38N6O14S4/c1-47(2,29-13-17-31(18-14-29)66-70(62,63)41-9-5-3-7-37(41)50-52-45-35(48)21-11-27-23-33(68(56,57)58)25-39(54)43(27)45)30-15-19-32(20-16-30)67-71(64,65)42-10-6-4-8-38(42)51-53-46-36(49)22-12-28-24-34(69(59,60)61)26-40(55)44(28)46/h3-26,54-55H,48-49H2,1-2H3,(H,56,57,58)(H,59,60,61)
InChIKey
MIOMAHUXOQGDDB-UHFFFAOYSA-N
Compound name
6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1038.1329 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.1402 288.2
[M+Na]+ 1061.1221 296.2
[M+NH4]+ 1056.1667 293.8
[M+K]+ 1077.0961 293.9
[M-H]- 1037.1256 289.8
[M+Na-2H]- 1059.1076 314.4
[M]+ 1038.1324 292.7
[M]- 1038.1334 292.7
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