CID 177845322

Dtxsid101384002

Structural Information

Molecular Formula
C58H40N12O24S6
SMILES
C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C(=C(C3=C2N=NC4=C(C=C(C=C4)O)O)O)N=NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)N=NC7=C(C8=C(C(=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)N=NC9=CC=CC=C9)N=NC1=C(C=C(C=C1)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C58H40N12O24S6/c71-37-17-19-39(41(73)27-37)63-69-55-49-31(21-45(97(83,84)85)51(55)65-59-33-7-3-1-4-8-33)23-47(99(89,90)91)53(57(49)75)67-61-35-15-13-29(43(25-35)95(77,78)79)11-12-30-14-16-36(26-44(30)96(80,81)82)62-68-54-48(100(92,93)94)24-32-22-46(98(86,87)88)52(66-60-34-9-5-2-6-10-34)56(50(32)58(54)76)70-64-40-20-18-38(72)28-42(40)74/h1-28,71-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)
InChIKey
MSSFILYWUUULLZ-UHFFFAOYSA-N
Compound name
5-[(2,4-dihydroxyphenyl)diazenyl]-3-[[4-[2-[4-[[8-[(2,4-dihydroxyphenyl)diazenyl]-1-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1480.0603 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1481.0676 354.7
[M+Na]+ 1503.0495 368.9
[M-H]- 1479.0530 364.6
[M+NH4]+ 1498.0941 362.5
[M+K]+ 1519.0235 356.5
[M+H-H2O]+ 1463.0576 344.0
[M+HCOO]- 1525.0585 361.0
[M+CH3COO]- 1539.0742 360.7
[M+Na-2H]- 1501.0350 381.8
[M]+ 1480.0598 394.0
[M]- 1480.0608 394.0
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

No patent data available for this compound.