CID 135421922

Nsc34930

Structural Information

Molecular Formula
C34H24N4O8S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H24N4O8S2/c39-29-17-13-21-5-1-3-7-27(21)33(29)37-35-25-15-11-23(31(19-25)47(41,42)43)9-10-24-12-16-26(20-32(24)48(44,45)46)36-38-34-28-8-4-2-6-22(28)14-18-30(34)40/h1-20,39-40H,(H,41,42,43)(H,44,45,46)/b10-9+,37-35?,38-36?
InChIKey
ITHIYCYVWVTJNE-YSYJPELISA-N
Compound name
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.1036 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.11088 251.7
[M+Na]+ 703.09282 256.5
[M-H]- 679.09632 263.3
[M+NH4]+ 698.13742 250.5
[M+K]+ 719.06676 251.6
[M+H-H2O]+ 663.10086 239.2
[M+HCOO]- 725.10180 264.1
[M+CH3COO]- 739.11745 277.1
[M+Na-2H]- 701.07827 264.0
[M]+ 680.10305 258.2
[M]- 680.10415 258.2
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.