CID 135484894

Nsc660440

Structural Information

Molecular Formula
C26H20N4O14S4
SMILES
C1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C26H20N4O14S4/c31-23-9-7-19(45(33,34)35)13-21(23)29-27-17-5-3-15(25(11-17)47(39,40)41)1-2-16-4-6-18(12-26(16)48(42,43)44)28-30-22-14-20(46(36,37)38)8-10-24(22)32/h1-14,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b2-1+,29-27?,30-28?
InChIKey
YWGPUGDKTFDACE-CJEIWIIRSA-N
Compound name
5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.9859 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.99318 243.7
[M+Na]+ 762.97512 257.2
[M-H]- 738.97862 247.6
[M+NH4]+ 758.01972 250.2
[M+K]+ 778.94906 243.4
[M+H-H2O]+ 722.98316 230.9
[M+HCOO]- 784.98410 251.7
[M+CH3COO]- 798.99975 273.9
[M+Na-2H]- 760.96057 265.7
[M]+ 739.98535 278.4
[M]- 739.98645 278.4
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.