CID 16131198

6548-31-8

Structural Information

Molecular Formula
C50H39N9O18S2
SMILES
COC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)OC)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C(=C7)OC)N=NC8=CC(=C(C=C8)O)C(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C50H39N9O18S2/c1-74-39-21-35(41(76-3)19-33(39)54-52-27-7-11-37(60)31(17-27)49(64)65)56-58-45-43(78(68,69)70)15-23-13-25(5-9-29(23)47(45)62)51-26-6-10-30-24(14-26)16-44(79(71,72)73)46(48(30)63)59-57-36-22-40(75-2)34(20-42(36)77-4)55-53-28-8-12-38(61)32(18-28)50(66)67/h5-22,51,60-63H,1-4H3,(H,64,65)(H,66,67)(H,68,69,70)(H,71,72,73)
InChIKey
GXUZCVZJMVPLPN-UHFFFAOYSA-N
Compound name
5-[[4-[[6-[[6-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1117.1854 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1118.1927 335.4
[M+Na]+ 1140.1746 347.1
[M-H]- 1116.1781 342.9
[M+NH4]+ 1135.2192 342.3
[M+K]+ 1156.1486 335.0
[M+H-H2O]+ 1100.1827 319.3
[M+HCOO]- 1162.1836 341.5
[M+CH3COO]- 1176.1993 342.4
[M+Na-2H]- 1138.1601 368.3
[M]+ 1117.1849 379.0
[M]- 1117.1859 379.0
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.