CID 136072303

74432-30-7

Structural Information

Molecular Formula
C44H32N6O16S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C(=C(C=C3C=C2)S(=O)(=O)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C=C7C=CC(=CC7=C6O)NC8=CC(=CC=C8)S(=O)(=O)O)S(=O)(=O)O)O)O)O
InChI
InChI=1S/C44H32N6O16S4/c51-37-15-23(9-13-35(37)47-49-41-39(69(61,62)63)17-25-7-11-29(21-33(25)43(41)53)45-27-3-1-5-31(19-27)67(55,56)57)24-10-14-36(38(52)16-24)48-50-42-40(70(64,65)66)18-26-8-12-30(22-34(26)44(42)54)46-28-4-2-6-32(20-28)68(58,59)60/h1-22,45-46,51-54H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
QJFMLLXRSUHUFG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[[1-hydroxy-3-sulfo-7-(3-sulfoanilino)naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.0758 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.0831 307.3
[M+Na]+ 1051.0650 323.7
[M-H]- 1027.0685 314.6
[M+NH4]+ 1046.1096 315.7
[M+K]+ 1067.0390 309.6
[M+H-H2O]+ 1011.0731 293.6
[M+HCOO]- 1073.0740 315.6
[M+CH3COO]- 1087.0897 317.1
[M+Na-2H]- 1049.0505 331.8
[M]+ 1028.0753 353.8
[M]- 1028.0763 353.8
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

No patent data available for this compound.