CID 105339

Dtxsid6070439

Structural Information

Molecular Formula
C34H28N6O11S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H28N6O11S3/c1-16-9-18(4-7-26(16)37-39-31-28(53(46,47)48)12-20-3-6-22(35)14-24(20)33(31)41)19-5-8-27(17(2)10-19)38-40-32-29(54(49,50)51)13-21-11-23(52(43,44)45)15-25(36)30(21)34(32)42/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
XTFXYJBKIDDEKL-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

792.09784 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.105116 274.5
[M+Na]+ 815.087058 289.3
[M-H]- 791.090564 278.9
[M+NH4]+ 810.131663 282.1
[M+K]+ 831.060998 277.0
[M+H-H2O]+ 775.095100 261.0
[M+HCOO]- 837.096041 282.8
[M+CH3COO]- 851.111691 285.3
[M+Na-2H]- 813.072506 300.9
[M]+ 792.09729142 318.9
[M]- 792.09838858 318.9
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.