CID 165361241

Dtxsid101341397

Structural Information

Molecular Formula
C48H32N8O20S4
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=CC(=CC3=C2O)N=[N+](C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)[N+](=NC6=CC7=C(C(=C(C=C7C=C6)S(=O)(=O)O)N=NC8=CC=CC=C8C(=O)O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O
InChI
InChI=1S/C48H32N8O20S4/c57-45-35-21-29(15-11-27(35)19-41(79(71,72)73)43(45)51-49-37-7-3-1-5-33(37)47(59)60)53-55(63)31-17-13-25(39(23-31)77(65,66)67)9-10-26-14-18-32(24-40(26)78(68,69)70)56(64)54-30-16-12-28-20-42(80(74,75)76)44(46(58)36(28)22-30)52-50-38-8-4-2-6-34(38)48(61)62/h1-24,57-58H,(H,59,60)(H,61,62)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
InChIKey
DTHMYGDYOIOPOS-UHFFFAOYSA-N
Compound name
[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]imino-[4-[2-[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1168.0615 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.0688 279.8
[M+Na]+ 1191.0507 293.6
[M-H]- 1167.0542 292.1
[M+NH4]+ 1186.0953 290.4
[M+K]+ 1207.0247 282.4
[M+H-H2O]+ 1151.0588 269.5
[M+HCOO]- 1213.0597 290.7
[M+CH3COO]- 1227.0754 292.6
[M+Na-2H]- 1189.0362 324.6
[M]+ 1168.0610 344.6
[M]- 1168.0620 344.6
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.