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
2
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]+ 793.10512 274.5
[M+Na]+ 815.08706 289.3
[M-H]- 791.09056 278.9
[M+NH4]+ 810.13166 282.1
[M+K]+ 831.06100 277.0
[M+H-H2O]+ 775.09510 261.0
[M+HCOO]- 837.09604 282.8
[M+CH3COO]- 851.11169 285.3
[M+Na-2H]- 813.07251 300.9
[M]+ 792.09729 318.9
[M]- 792.09839 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.