CID 166428

Einecs 277-521-7

Structural Information

Molecular Formula
C34H26N4O10S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)O)CC4=CC=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H26N4O10S2/c1-18-12-24(36-38-34-28(40)11-6-22-15-26(50(46,47)48)17-30(42)32(22)34)9-4-20(18)13-19-2-7-23(8-3-19)35-37-33-27(39)10-5-21-14-25(49(43,44)45)16-29(41)31(21)33/h2-12,14-17,39-42H,13H2,1H3,(H,43,44,45)(H,46,47,48)
InChIKey
SKOZUJPYANXFHU-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(2,8-dihydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]methyl]phenyl]diazenyl]-4,6-dihydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

714.109 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.11628 259.7
[M+Na]+ 737.09822 273.5
[M-H]- 713.10172 262.7
[M+NH4]+ 732.14282 266.3
[M+K]+ 753.07216 260.7
[M+H-H2O]+ 697.10626 244.5
[M+HCOO]- 759.10720 267.5
[M+CH3COO]- 773.12285 284.2
[M+Na-2H]- 735.08367 283.3
[M]+ 714.10845 298.7
[M]- 714.10955 298.7
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.