CID 163450

73545-21-8

Structural Information

Molecular Formula
C46H33N7O16S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)NC5=CC=C(C=C5)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)NC(=O)C8=CC=CC=C8)O)S(=O)(=O)O
InChI
InChI=1S/C46H33N7O16S4/c54-43-39-27(19-33(70(58,59)60)23-35(39)48-45(56)25-7-3-1-4-8-25)21-37(72(64,65)66)41(43)52-50-31-15-11-29(12-16-31)47-30-13-17-32(18-14-30)51-53-42-38(73(67,68)69)22-28-20-34(71(61,62)63)24-36(40(28)44(42)55)49-46(57)26-9-5-2-6-10-26/h1-24,47,54-55H,(H,48,56)(H,49,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
FHWNMKHXMMRSOR-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[4-[4-[(8-benzamido-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]anilino]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1067.0867 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.0940 309.6
[M+Na]+ 1090.0759 324.6
[M-H]- 1066.0794 317.9
[M+NH4]+ 1085.1205 318.0
[M+K]+ 1106.0499 311.0
[M+H-H2O]+ 1050.0840 294.6
[M+HCOO]- 1112.0849 317.7
[M+CH3COO]- 1126.1006 319.1
[M+Na-2H]- 1088.0614 336.3
[M]+ 1067.0862 359.0
[M]- 1067.0872 359.0
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