CID 175455

73297-25-3

Structural Information

Molecular Formula
C39H28N8O20S4
SMILES
C1=CC(=C(C=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)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/C39H28N8O20S4/c48-32-16-34(50)30(46-42-26-7-3-20(68(56,57)58)12-36(26)70(62,63)64)14-28(32)44-40-24-5-1-18(10-22(24)38(52)53)9-19-2-6-25(23(11-19)39(54)55)41-45-29-15-31(35(51)17-33(29)49)47-43-27-8-4-21(69(59,60)61)13-37(27)71(65,66)67/h1-8,10-17,48-51H,9H2,(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
UUQCPAXKHIMXOY-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-4-[[5-[(2,4-disulfophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1056.0303 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.0376 308.3
[M+Na]+ 1079.0195 320.7
[M-H]- 1055.0230 316.5
[M+NH4]+ 1074.0641 315.5
[M+K]+ 1094.9935 307.9
[M+H-H2O]+ 1039.0276 294.1
[M+HCOO]- 1101.0285 315.2
[M+CH3COO]- 1115.0442 316.7
[M+Na-2H]- 1077.0050 338.2
[M]+ 1056.0298 349.1
[M]- 1056.0308 349.1
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

patents stripe