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 268.7
[M+Na]+ 837.10037 280.5
[M-H]- 813.10387 274.1
[M+NH4]+ 832.14497 276.5
[M+K]+ 853.07431 271.4
[M+H-H2O]+ 797.10841 254.1
[M+HCOO]- 859.10935 277.2
[M+CH3COO]- 873.12500 279.9
[M+Na-2H]- 835.08582 307.1
[M]+ 814.11060 322.6
[M]- 814.11170 322.6
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.