CID 136086393

73398-47-7

Structural Information

Molecular Formula
C34H27N5O11S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)N
InChI
InChI=1S/C34H27N5O11S3/c1-17-11-19(4-8-26(17)36-38-33-25(35)7-3-21-13-23(51(42,43)44)15-29(41)31(21)33)20-5-9-27(18(2)12-20)37-39-34-28(40)10-6-22-14-24(52(45,46)47)16-30(32(22)34)53(48,49)50/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
JUOAXXYHHLWPHQ-UHFFFAOYSA-N
Compound name
8-[[4-[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.0869 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.094176 268.8
[M+Na]+ 800.076118 283.8
[M-H]- 776.079624 273.2
[M+NH4]+ 795.120723 276.3
[M+K]+ 816.050058 270.2
[M+H-H2O]+ 760.084160 255.1
[M+HCOO]- 822.085101 277.1
[M+CH3COO]- 836.100751 279.9
[M+Na-2H]- 798.061566 293.3
[M]+ 777.08635142 311.9
[M]- 777.08744858 311.9
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.