CID 16130549

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

Structural Information

Molecular Formula
C48H40N6O20S2
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=C(C(=C(C=C7C(=O)O)OC)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC)OC
InChI
InChI=1S/C48H40N6O20S2/c1-69-31-19-29(47(59)60)35(43(73-5)41(31)71-3)51-53-37-33(75(63,64)65)17-23-15-25(11-13-27(23)39(37)55)49-45(57)21-7-9-22(10-8-21)46(58)50-26-12-14-28-24(16-26)18-34(76(66,67)68)38(40(28)56)54-52-36-30(48(61)62)20-32(70-2)42(72-4)44(36)74-6/h7-20,55-56H,1-6H3,(H,49,57)(H,50,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
RRDMBGOVYUHGEO-UHFFFAOYSA-N
Compound name
2-[[6-[[4-[[6-[(6-carboxy-2,3,4-trimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3,4,5-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1084.1738 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.1811 323.1
[M+Na]+ 1107.1630 334.1
[M-H]- 1083.1665 331.5
[M+NH4]+ 1102.2076 329.8
[M+K]+ 1123.1370 319.5
[M+H-H2O]+ 1067.1711 307.5
[M+HCOO]- 1129.1720 329.4
[M+CH3COO]- 1143.1877 330.8
[M+Na-2H]- 1105.1485 353.7
[M]+ 1084.1733 364.3
[M]- 1084.1743 364.3
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