CID 174074

Einecs 265-305-5

Structural Information

Molecular Formula
C41H28N6O9S2
SMILES
C1=CC2=C(C=CC(=C2O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)C=C1NC(=O)NC5=CC6=C(C=C5)C(=C(C=C6)N=NC7=CC8=C(C=C7)C=C(C=C8)S(=O)(=O)O)O
InChI
InChI=1S/C41H28N6O9S2/c48-39-35-13-9-29(19-27(35)5-15-37(39)46-44-31-7-1-25-21-33(57(51,52)53)11-3-23(25)17-31)42-41(50)43-30-10-14-36-28(20-30)6-16-38(40(36)49)47-45-32-8-2-26-22-34(58(54,55)56)12-4-24(26)18-32/h1-22,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)
InChIKey
LYTFFOOKDMWMJO-UHFFFAOYSA-N
Compound name
6-[[1-hydroxy-6-[[5-hydroxy-6-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.1359 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.14318 276.2
[M+Na]+ 835.12512 290.0
[M-H]- 811.12862 280.6
[M+NH4]+ 830.16972 283.7
[M+K]+ 851.09906 279.1
[M+H-H2O]+ 795.13316 260.4
[M+HCOO]- 857.13410 284.3
[M+CH3COO]- 871.14975 286.8
[M+Na-2H]- 833.11057 301.4
[M]+ 812.13535 324.6
[M]- 812.13645 324.6
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.