CID 16130542

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

Structural Information

Molecular Formula
C47H39N7O20S2
SMILES
COC1=C(C(=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=NC(=CC=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=C(C(=C7C(=O)O)OC)OC)OC)S(=O)(=O)O)S(=O)(=O)O)C(=O)O)OC)OC
InChI
InChI=1S/C47H39N7O20S2/c1-69-30-18-28(34(46(59)60)42(73-5)40(30)71-3)51-53-36-32(75(63,64)65)16-20-14-22(10-12-24(20)38(36)55)48-44(57)26-8-7-9-27(50-26)45(58)49-23-11-13-25-21(15-23)17-33(76(66,67)68)37(39(25)56)54-52-29-19-31(70-2)41(72-4)43(74-6)35(29)47(61)62/h7-19,55-56H,1-6H3,(H,48,57)(H,49,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
SHADDWFRABTNIT-UHFFFAOYSA-N
Compound name
6-[[6-[[6-[[6-[(2-carboxy-3,4,5-trimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,3,4-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1085.1692 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.1765 320.2
[M+Na]+ 1108.1584 330.8
[M-H]- 1084.1619 327.0
[M+NH4]+ 1103.2030 326.3
[M+K]+ 1124.1324 315.4
[M+H-H2O]+ 1068.1665 304.3
[M+HCOO]- 1130.1674 325.9
[M+CH3COO]- 1144.1831 327.4
[M+Na-2H]- 1106.1439 348.5
[M]+ 1085.1687 360.2
[M]- 1085.1697 360.2
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