CID 135993875

Einecs 273-456-3

Structural Information

Molecular Formula
C38H28N8O18S5
SMILES
C1=CC=C(C(=C1)N=NC2=C(C=C(C=C2)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C=CC(=C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O18S5/c47-31-15-12-26(65(50,51)52)20-30(31)45-44-29-14-16-32(48)37(38(29)49)46-41-24-10-8-22(35(18-24)68(59,60)61)6-5-21-7-9-23(17-34(21)67(56,57)58)39-40-25-11-13-28(36(19-25)69(62,63)64)43-42-27-3-1-2-4-33(27)66(53,54)55/h1-20,47-49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b6-5+,40-39?,43-42?,45-44?,46-41?
InChIKey
KYKKRACQGKQFJV-LNPRUZHQSA-N
Compound name
2-[(E)-2-[4-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-5-[[3-sulfo-4-[(2-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1044.0125 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.0198 299.7
[M+Na]+ 1067.0017 314.0
[M-H]- 1043.0052 307.1
[M+NH4]+ 1062.0463 307.4
[M+K]+ 1082.9757 300.5
[M+H-H2O]+ 1027.0098 287.2
[M+HCOO]- 1089.0107 307.4
[M+CH3COO]- 1103.0264 309.0
[M+Na-2H]- 1064.9872 326.2
[M]+ 1044.0120 342.0
[M]- 1044.0130 342.0
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

No patent data available for this compound.