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 298.9
[M+Na]+ 1416.0532 307.0
[M+NH4]+ 1411.0978 305.5
[M+K]+ 1432.0272 303.4
[M-H]- 1392.0567 302.5
[M+Na-2H]- 1414.0387 324.5
[M]+ 1393.0635 304.8
[M]- 1393.0645 304.8
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.