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
2
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]+ 945.95302 247.3
[M+Na]+ 967.93496 262.6
[M-H]- 943.93846 251.2
[M+NH4]+ 962.97956 254.7
[M+K]+ 983.90890 246.5
[M+H-H2O]+ 927.94300 235.4
[M+HCOO]- 989.94394 256.0
[M+CH3COO]- 1003.9596 259.0
[M+Na-2H]- 965.92041 268.7
[M]+ 944.94519 291.3
[M]- 944.94629 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.