CID 135853528

Dtxsid0070734

Structural Information

Molecular Formula
C31H24N10O9S
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)N=NC3=C(C=CC(=C3O)N=NC4=CC(=CC(=C4O)N=NC5=C(C=C(C=C5)N)N)S(=O)(=O)O)O
InChI
InChI=1S/C31H24N10O9S/c32-15-1-7-22(21(33)11-15)37-39-24-13-19(51(48,49)50)14-25(29(24)44)40-38-23-8-10-27(43)28(30(23)45)41-35-17-4-2-16(3-5-17)34-36-18-6-9-26(42)20(12-18)31(46)47/h1-14,42-45H,32-33H2,(H,46,47)(H,48,49,50)
InChIKey
AMQBBMDTVRWDQE-UHFFFAOYSA-N
Compound name
5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

712.14484 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.15212 268.8
[M+Na]+ 735.13406 277.3
[M-H]- 711.13756 270.5
[M+NH4]+ 730.17866 274.0
[M+K]+ 751.10800 272.3
[M+H-H2O]+ 695.14210 251.0
[M+HCOO]- 757.14304 274.6
[M+CH3COO]- 771.15869 277.3
[M+Na-2H]- 733.11951 304.0
[M]+ 712.14429 309.5
[M]- 712.14539 309.5
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.