CID 16130546

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

Structural Information

Molecular Formula
C47H39N7O21S2
SMILES
COC1=C(C(=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=CC(=N4)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)O)S(=O)(=O)O)C(=O)O)OC)OC
InChI
InChI=1S/C47H39N7O21S2/c1-70-30-17-26(34(46(60)61)42(74-5)40(30)72-3)51-53-36-32(76(64,65)66)13-19-11-21(7-9-24(19)38(36)56)48-44(58)28-15-23(55)16-29(50-28)45(59)49-22-8-10-25-20(12-22)14-33(77(67,68)69)37(39(25)57)54-52-27-18-31(71-2)41(73-4)43(75-6)35(27)47(62)63/h7-18,56-57H,1-6H3,(H,48,58)(H,49,59)(H,50,55)(H,60,61)(H,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
JAXPODWBYIXRJR-UHFFFAOYSA-N
Compound name
6-[[6-[[6-[[6-[(2-carboxy-3,4,5-trimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-hydroxypyridine-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

1101.1641 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.1714 323.6
[M+Na]+ 1124.1533 334.0
[M-H]- 1100.1568 330.6
[M+NH4]+ 1119.1979 329.6
[M+K]+ 1140.1273 318.8
[M+H-H2O]+ 1084.1614 308.0
[M+HCOO]- 1146.1623 329.1
[M+CH3COO]- 1160.1780 330.5
[M+Na-2H]- 1122.1388 352.0
[M]+ 1101.1636 362.0
[M]- 1101.1646 362.0
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

patents stripe