CID 165361080

Dtxsid701341238

Structural Information

Molecular Formula
C62H42N10O25S6
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)N=[N+](C6=CC(=C(C=C6)C=CC7=C(C=C(C=C7)N=NC8=CC9=C(C(=C(C=C9C=C8)S(=O)(=O)O)N=NC1=CC=CC=C1C(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C62H42N10O25S6/c73-59-47-27-39(21-16-37(47)25-55(102(92,93)94)57(59)69-67-49-7-3-1-5-45(49)61(75)76)63-65-41-19-13-33(51(29-41)98(80,81)82)9-10-35-15-23-43(31-53(35)100(86,87)88)71-72(79)44-24-18-36(54(32-44)101(89,90)91)12-11-34-14-20-42(30-52(34)99(83,84)85)66-64-40-22-17-38-26-56(103(95,96)97)58(60(74)48(38)28-40)70-68-50-8-4-2-6-46(50)62(77)78/h1-32,73-74H,(H,75,76)(H,77,78)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)
InChIKey
UYPZHACKHBFWMT-UHFFFAOYSA-N
Compound name
[4-[2-[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-[4-[2-[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1518.0647 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1519.0720 326.0
[M+Na]+ 1541.0539 340.5
[M-H]- 1517.0574 338.4
[M+NH4]+ 1536.0985 335.3
[M+K]+ 1557.0279 327.5
[M+H-H2O]+ 1501.0620 316.1
[M+HCOO]- 1563.0629 334.4
[M+CH3COO]- 1577.0786 334.8
[M+Na-2H]- 1539.0394 360.4
[M]+ 1518.0642 375.0
[M]- 1518.0652 375.0
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.