CID 16131220

16894-32-9

Structural Information

Molecular Formula
C58H41N15O24S4
SMILES
COC1=C(C=CC(=C1)N=NC2=C(C=C3C(=C2O)C=CC(=C3N=NC4=CC(=C(C=C4)O)C(=O)O)N)S(=O)(=O)O)N=NC5=C(C6=C(C(=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C=C(C=C7)N=NC8=C(C=C9C(=C8O)C=CC(=C9N=NC1=CC(=C(C=C1)O)C(=O)O)N)S(=O)(=O)O)C(=O)O)N)O
InChI
InChI=1S/C58H41N15O24S4/c1-97-40-19-26(65-72-51-44(101(94,95)96)21-30-28(54(51)77)7-9-35(60)48(30)69-63-25-5-13-39(75)33(18-25)58(83)84)3-11-37(40)67-73-52-42(99(88,89)90)15-22-14-41(98(85,86)87)49(46(61)45(22)55(52)78)70-66-36-10-2-23(16-31(36)56(79)80)64-71-50-43(100(91,92)93)20-29-27(53(50)76)6-8-34(59)47(29)68-62-24-4-12-38(74)32(17-24)57(81)82/h2-21,74-78H,59-61H2,1H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)
InChIKey
SSYZQXVEUDAUOJ-UHFFFAOYSA-N
Compound name
2-[[1-amino-7-[[4-[[6-amino-5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-methoxyphenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-5-[[6-amino-5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

1459.1332 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1460.1405 329.2
[M+Na]+ 1482.1224 338.7
[M+NH4]+ 1477.1670 338.5
[M+K]+ 1498.0964 333.4
[M-H]- 1458.1259 335.8
[M+Na-2H]- 1480.1079 359.7
[M]+ 1459.1327 338.1
[M]- 1459.1337 338.1
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