CID 16131211

Dtxsid201340459

Structural Information

Molecular Formula
C47H35N9O16S2
SMILES
CC(=O)C(C(=O)NC1=CC(=C(C=C1)O)C(=O)O)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=C5C(=C4O)C=CC(=C5N=NC6=C(C=CC(=C6)S(=O)(=O)N)O)NC7=CC=CC=C7)S(=O)(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C47H35N9O16S2/c1-22(57)40(44(61)50-26-9-15-37(58)32(19-26)47(66)67)54-51-33-12-7-23(17-30(33)45(62)63)24-8-13-34(31(18-24)46(64)65)52-56-42-39(74(70,71)72)21-29-28(43(42)60)11-14-35(49-25-5-3-2-4-6-25)41(29)55-53-36-20-27(73(48,68)69)10-16-38(36)59/h2-21,40,49,58-60H,1H3,(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H2,48,68,69)(H,70,71,72)
InChIKey
PFMGCDOSILUYHQ-UHFFFAOYSA-N
Compound name
2-[[6-anilino-1-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-[3-carboxy-4-[[1-(3-carboxy-4-hydroxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1045.1643 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.1716 318.1
[M+Na]+ 1068.1535 327.2
[M-H]- 1044.1570 326.7
[M+NH4]+ 1063.1981 324.7
[M+K]+ 1084.1275 317.2
[M+H-H2O]+ 1028.1616 298.6
[M+HCOO]- 1090.1625 324.1
[M+CH3COO]- 1104.1782 325.4
[M+Na-2H]- 1066.1390 354.0
[M]+ 1045.1638 365.4
[M]- 1045.1648 365.4
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.