CID 80884

Benzoic acid, 3-(2-(1-hydroxy-6-((((5-hydroxy-6-(2-phenyldiazenyl)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-3-sulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:3)

Structural Information

Molecular Formula
C34H24N6O11S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N6O11S2/c41-31-25-11-9-22(14-19(25)16-27(52(46,47)48)29(31)39-37-21-6-2-1-3-7-21)35-34(45)36-23-10-12-26-20(15-23)17-28(53(49,50)51)30(32(26)42)40-38-24-8-4-5-18(13-24)33(43)44/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)
InChIKey
LHZXQEFDPQKZLS-UHFFFAOYSA-N
Compound name
3-[[1-hydroxy-6-[(5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.0944 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.10168 266.0
[M+Na]+ 779.08362 277.5
[M-H]- 755.08712 269.8
[M+NH4]+ 774.12822 272.4
[M+K]+ 795.05756 267.2
[M+H-H2O]+ 739.09166 249.3
[M+HCOO]- 801.09260 273.2
[M+CH3COO]- 815.10825 276.1
[M+Na-2H]- 777.06907 293.0
[M]+ 756.09385 309.2
[M]- 756.09495 309.2
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.