CID 163365

Einecs 280-398-2

Structural Information

Molecular Formula
C35H21Cl2N7O13S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)Cl)Cl)N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=C(C=CC(=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H21Cl2N7O13S4/c36-33-34(37)39-28-14-17(4-8-26(28)38-33)35(45)40-27-12-11-24(21-2-1-3-31(32(21)27)61(55,56)57)42-41-23-9-10-25(22-15-18(58(46,47)48)5-7-20(22)23)43-44-29-16-19(59(49,50)51)6-13-30(29)60(52,53)54/h1-16H,(H,40,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
FLSDPSLTRURXEV-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

944.94574 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.953016 247.3
[M+Na]+ 967.934958 262.6
[M-H]- 943.938464 251.2
[M+NH4]+ 962.979563 254.7
[M+K]+ 983.908898 246.5
[M+H-H2O]+ 927.943000 235.4
[M+HCOO]- 989.943941 256.0
[M+CH3COO]- 1003.959591 259.0
[M+Na-2H]- 965.920406 268.7
[M]+ 944.94519142 291.3
[M]- 944.94628858 291.3
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.