CID 483057

2-[(6-{[4-(n-{6-[(2-carboxy-4,5-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-4,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C46H36N6O18S2
SMILES
COC1=C(C=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=C(C=C7C(=O)O)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C46H36N6O18S2/c1-67-33-17-29(45(57)58)31(19-35(33)69-3)49-51-39-37(71(61,62)63)15-23-13-25(9-11-27(23)41(39)53)47-43(55)21-5-7-22(8-6-21)44(56)48-26-10-12-28-24(14-26)16-38(72(64,65)66)40(42(28)54)52-50-32-20-36(70-4)34(68-2)18-30(32)46(59)60/h5-20,53-54H,1-4H3,(H,47,55)(H,48,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
XRKHTRMJUSAWND-UHFFFAOYSA-N
Compound name
2-[[6-[[4-[[6-[(2-carboxy-4,5-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1024.1527 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.1600 311.8
[M+Na]+ 1047.1419 323.0
[M-H]- 1023.1454 319.6
[M+NH4]+ 1042.1865 318.6
[M+K]+ 1063.1159 309.2
[M+H-H2O]+ 1007.1500 295.4
[M+HCOO]- 1069.1509 318.4
[M+CH3COO]- 1083.1666 320.1
[M+Na-2H]- 1045.1274 341.9
[M]+ 1024.1522 355.1
[M]- 1024.1532 355.1
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

patents stripe