CID 135824766

Dtxsid401341184

Structural Information

Molecular Formula
C35H26N8O12S2
SMILES
COC1=CC=CC=C1N=NC2=CC(=C(C(=C2O)N=NC3=CC(=C(C=C3)NC4=CC=CC=C4)S(=O)(=O)O)O)N=NC5=C6C=CC(=CC6=C(C=C5O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C35H26N8O12S2/c1-55-29-10-6-5-9-24(29)38-39-26-17-27(40-41-32-22-13-12-21(43(47)48)16-23(22)30(18-28(32)44)56(49,50)51)35(46)33(34(26)45)42-37-20-11-14-25(31(15-20)57(52,53)54)36-19-7-3-2-4-8-19/h2-18,36,44-46H,1H3,(H,49,50,51)(H,52,53,54)
InChIKey
BGSHPCNGBJTUNK-UHFFFAOYSA-N
Compound name
4-[[3-[(4-anilino-3-sulfophenyl)diazenyl]-2,4-dihydroxy-5-[(2-methoxyphenyl)diazenyl]phenyl]diazenyl]-3-hydroxy-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

814.11115 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.11843 259.5
[M+Na]+ 837.10037 266.0
[M+NH4]+ 832.14497 265.0
[M+K]+ 853.07431 262.9
[M-H]- 813.10387 259.5
[M+Na-2H]- 835.08582 286.4
[M]+ 814.11060 263.5
[M]- 814.11170 263.5
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.