CID 136075985

72089-21-5

Structural Information

Molecular Formula
C38H28N8O18S4
SMILES
C1=CC(=CC=C1CC2=CC(=C(C=C2)N=NC3=CC(=C(C=C3O)O)N=NC4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)O)N=NC5=CC(=C(C=C5O)O)N=NC6=C(C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O18S4/c47-32-17-34(49)30(45-41-26-9-6-22(65(53,54)55)13-36(26)67(59,60)61)15-28(32)43-39-21-4-1-19(2-5-21)11-20-3-8-25(24(12-20)38(51)52)40-44-29-16-31(35(50)18-33(29)48)46-42-27-10-7-23(66(56,57)58)14-37(27)68(62,63)64/h1-10,12-18,47-50H,11H2,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
UZDWRRAWUOFHQH-UHFFFAOYSA-N
Compound name
2-[[5-[(2,4-disulfophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-5-[[4-[[5-[(2,4-disulfophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1012.04047 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.0477 304.1
[M+Na]+ 1035.0297 317.2
[M-H]- 1011.0332 311.4
[M+NH4]+ 1030.0743 311.4
[M+K]+ 1051.0036 304.4
[M+H-H2O]+ 995.03773 289.8
[M+HCOO]- 1057.0387 311.2
[M+CH3COO]- 1071.0543 312.8
[M+Na-2H]- 1033.0151 332.8
[M]+ 1012.0399 346.2
[M]- 1012.0410 346.2
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.