CID 366392

Nsc634758

Structural Information

Molecular Formula
C34H28N6O12S4
SMILES
C1=CC(=C(C=C1N=NC2=C3C=CC(=CC3=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)O)CCC4=C(C=C(C=C4)N=NC5=C6C=CC(=CC6=C(C=C5)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H28N6O12S4/c35-29-11-13-31(25-9-7-23(17-27(25)29)53(41,42)43)39-37-21-5-3-19(33(15-21)55(47,48)49)1-2-20-4-6-22(16-34(20)56(50,51)52)38-40-32-14-12-30(36)28-18-24(54(44,45)46)8-10-26(28)32/h3-18H,1-2,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
ZEINYCNZYSAVTG-UHFFFAOYSA-N
Compound name
8-amino-5-[[4-[2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.0648 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.07208 275.4
[M+Na]+ 863.05402 290.5
[M-H]- 839.05752 280.3
[M+NH4]+ 858.09862 283.1
[M+K]+ 879.02796 277.7
[M+H-H2O]+ 823.06206 262.4
[M+HCOO]- 885.06300 283.8
[M+CH3COO]- 899.07865 286.2
[M+Na-2H]- 861.03947 299.3
[M]+ 840.06425 320.3
[M]- 840.06535 320.3
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.