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 297.3
[M+Na]+ 1068.1535 306.0
[M+NH4]+ 1063.1981 305.6
[M+K]+ 1084.1275 301.5
[M-H]- 1044.1570 301.1
[M+Na-2H]- 1066.1390 328.7
[M]+ 1045.1638 304.6
[M]- 1045.1648 304.6
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.