CID 105339

66214-51-5

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 254.0
[M+Na]+ 815.08706 260.8
[M+NH4]+ 810.13166 258.7
[M+K]+ 831.06100 258.5
[M-H]- 791.09056 253.3
[M+Na-2H]- 813.07251 279.0
[M]+ 792.09729 257.1
[M]- 792.09839 257.1
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

No patent data available for this compound.