CID 165361097

Dtxsid101341266

Structural Information

Molecular Formula
C42H28N6O21S5
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C=C4C(=C3O)C=CC(=C4O)N=NC5=C(C=C6C=C(C=CC6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC7=C(C=C8C=C(C=CC8=C7O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H28N6O21S5/c49-31-13-18(1-8-28(31)43-46-36-33(72(61,62)63)15-20-11-22(70(55,56)57)3-5-24(20)40(36)52)19-2-9-29(32(50)14-19)44-47-38-35(74(67,68)69)17-27-26(42(38)54)7-10-30(39(27)51)45-48-37-34(73(64,65)66)16-21-12-23(71(58,59)60)4-6-25(21)41(37)53/h1-17,49-54H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
KBABABXGZWOZBV-UHFFFAOYSA-N
Compound name
3-[[4-[4-[[1,5-dihydroxy-6-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1111.9911 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.9984 311.1
[M+Na]+ 1134.9803 326.8
[M-H]- 1110.9838 319.1
[M+NH4]+ 1130.0249 319.4
[M+K]+ 1150.9543 312.6
[M+H-H2O]+ 1094.9884 301.2
[M+HCOO]- 1156.9893 319.1
[M+CH3COO]- 1171.0050 320.4
[M+Na-2H]- 1132.9658 334.4
[M]+ 1111.9906 352.6
[M]- 1111.9916 352.6
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.