CID 44145723

72869-20-6

Structural Information

Molecular Formula
C38H28N8O13S4
SMILES
C1=CC(=CC=C1[N-][N+](=O)C2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC=C(C=C6)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
[oxo-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]azaniumyl]-[4-[(4-sulfophenyl)diazenyl]phenyl]azanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.06586 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.07314 274.9
[M+Na]+ 955.05508 289.6
[M-H]- 931.05858 283.0
[M+NH4]+ 950.09968 284.1
[M+K]+ 971.02902 276.9
[M+H-H2O]+ 915.06312 261.3
[M+HCOO]- 977.06406 284.6
[M+CH3COO]- 991.07971 305.3
[M+Na-2H]- 953.04053 309.9
[M]+ 932.06531 332.7
[M]- 932.06641 332.7
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.