CID 44145723

72869-20-6

Structural Information

Molecular Formula
C38H28N8O13S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O13S4/c47-46(45-32-12-10-29(11-13-32)40-42-31-16-21-36(22-17-31)61(51,52)53)34-18-4-26(38(24-34)63(57,58)59)2-1-25-3-5-33(23-37(25)62(54,55)56)44-43-28-8-6-27(7-9-28)39-41-30-14-19-35(20-15-30)60(48,49)50/h1-24H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b2-1+,41-39?,42-40?,44-43?,46-45?
InChIKey
GOPJXZJTWDHBMW-SWZBTHLDSA-N
Compound name
oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]imino-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.06586 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.07314 267.3
[M+Na]+ 955.05508 275.0
[M+NH4]+ 950.09968 273.2
[M+K]+ 971.02902 271.3
[M-H]- 931.05858 268.1
[M+Na-2H]- 953.04053 296.2
[M]+ 932.06531 271.8
[M]- 932.06641 271.8
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.