CID 200688

Black agk

Structural Information

Molecular Formula
C48H43N13O23S7
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4=C(C=C(C=C4)NCS(=O)(=O)O)NCS(=O)(=O)O)S(=O)(=O)O)NC5=C(C=C(C=C5)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)NCS(=O)(=O)O)NCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H43N13O23S7/c62-47-35-17-32(54-58-37-11-8-28(49-22-85(64,65)66)19-40(37)51-24-87(70,71)72)6-4-26(35)14-43(90(79,80)81)45(47)60-56-31-3-1-2-30(16-31)53-39-13-10-34(21-42(39)89(76,77)78)57-61-46-44(91(82,83)84)15-27-5-7-33(18-36(27)48(46)63)55-59-38-12-9-29(50-23-86(67,68)69)20-41(38)52-25-88(73,74)75/h1-21,49-53,62-63H,22-25H2,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)
InChIKey
WQATVPPPPSLOFB-UHFFFAOYSA-N
Compound name
6-[[2,4-bis(sulfomethylamino)phenyl]diazenyl]-3-[[4-[3-[[7-[[2,4-bis(sulfomethylamino)phenyl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]anilino]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1393.064 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1394.0713 340.6
[M+Na]+ 1416.0532 353.0
[M-H]- 1392.0567 348.5
[M+NH4]+ 1411.0978 347.4
[M+K]+ 1432.0272 343.3
[M+H-H2O]+ 1376.0613 331.4
[M+HCOO]- 1438.0622 346.2
[M+CH3COO]- 1452.0779 346.2
[M+Na-2H]- 1414.0387 366.2
[M]+ 1393.0635 376.2
[M]- 1393.0645 376.2
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.